MiMeDB: Showing metabocard for spectinomycin (MMDBc0054665)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:23:26 UTC

Update Date

2024-10-11 00:28:46 UTC

Metabolite ID

MMDBc0054665

Metabolite Identification

Common Name

spectinomycin

Description

Spectinomycin, also known as antibiotic 2233WP or adspec, belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. Spectinomycin is a drug which is used for use in the treatment of acute gonorrheal urethritis and proctitis in the male and acute gonorrheal cervicitis and proctitis in the female when due to susceptible strains of neisseria gonorrhoeae. In humans, spectinomycin is involved in the spectinomycin action pathway. Spectinomycin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Spectinomycin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

919
  Mrv0541 02231215062D          

 26 28  0  0  1  0            999 V2000
    5.0678    0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3818   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6737    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9560   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9560    0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538    0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4618    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1795    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END

HMDB0015055
     RDKit          3D
Spectinomycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.5121    3.6656    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3745   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.3133    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8541    0.4844    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349    0.8051   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9936    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6096    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9536   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.5484    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8332    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.7095    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201   -1.2995    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7214   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -1.1142    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.4616   -0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328   -1.0962    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.9491    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.5374   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.6249   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.7309   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.9667   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3177    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.6211    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6463    3.5723    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    4.2798   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.1505    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.3763   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.8749    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.8090    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.4253    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3512    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.6576    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.9591   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.6665    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -3.3024   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4864   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -2.9876    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5512    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2385   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.3843   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0029   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6431    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1804    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.5144    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.7986    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.1228   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4374   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  1
  4 29  1  1
  5 30  1  0
  6 31  1  1
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  6
M  END

919
  Mrv0541 02231215062D          

 26 28  0  0  1  0            999 V2000
    5.0678    0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3818   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6737    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9560   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9560    0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538    0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4618    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1795    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054665

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
UNFWWIHTNXNPBV-WXKVUWSESA-N

> <FORMULA>
C14H24N2O7

> <MOLECULAR_WEIGHT>
332.3496

> <EXACT_MASS>
332.158351132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39375850665531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.369337286793146

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.2837099858573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.576981246087254

> <JCHEM_PKA_STRONGEST_BASIC>
9.398081590100476

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prospec

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015055
     RDKit          3D
Spectinomycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.5121    3.6656    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3745   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.3133    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8541    0.4844    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349    0.8051   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9936    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6096    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9536   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.5484    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8332    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.7095    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201   -1.2995    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7214   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -1.1142    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.4616   -0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328   -1.0962    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.9491    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.5374   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.6249   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.7309   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.9667   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3177    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.6211    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6463    3.5723    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    4.2798   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.1505    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.3763   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.8749    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.8090    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.4253    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3512    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.6576    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.9591   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.6665    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -3.3024   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4864   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -2.9876    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5512    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2385   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.3843   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0029   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6431    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1804    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.5144    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.7986    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.1228   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4374   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  1
  4 29  1  1
  5 30  1  0
  6 31  1  1
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  6
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 919                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.460   1.326   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.460  -1.631   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.062  -1.682   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.875  -3.161   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.240   1.362   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.740   2.065   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.045   2.856   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.875   2.856   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.240  -1.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.179   0.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.179  -0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.858   1.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.858  -1.682   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.518  -0.922   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.518   0.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.740   0.587   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.740  -0.892   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.062   1.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.402  -0.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.402   0.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.603   3.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.957  -0.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.679  -1.667   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       8.189   1.770   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       8.189  -2.075   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      10.731  -2.075   0.000  0.00  0.00           H+0
CONECT    1   10   16                                                       
CONECT    2   11   17                                                       
CONECT    3   17   19                                                       
CONECT    4   13                                                            
CONECT    5   15                                                            
CONECT    6   16                                                            
CONECT    7   18                                                            
CONECT    8   12   21                                                       
CONECT    9   14   22                                                       
CONECT   10    1   11   12   24                                             
CONECT   11    2   10   13   25                                             
CONECT   12    8   10   15                                                  
CONECT   13    4   11   14                                                  
CONECT   14    9   13   15                                                  
CONECT   15    5   12   14                                                  
CONECT   16    1    6   17   18                                             
CONECT   17    2    3   16   26                                             
CONECT   18    7   16   20                                                  
CONECT   19    3   20   23                                                  
CONECT   20   18   19                                                       
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   19                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015055
HETATM    1  C1  UNL     1      -1.512   3.666   0.067  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.911   2.375  -0.415  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.649   1.313   0.557  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.854   0.484   0.832  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.835   0.805  -0.117  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.681  -0.994   0.881  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.869  -1.610   0.285  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.609  -2.954  -0.160  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.450  -1.548   0.228  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.229  -2.833   0.711  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.279  -0.709   0.754  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.920  -1.300   0.608  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.855  -0.721  -0.217  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.073  -1.114   0.288  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.163  -0.462  -0.222  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.433  -1.096   0.239  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.096   0.949   0.389  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.931   1.537  -0.356  1.00  0.00           C  
HETATM   19  O5  UNL     1       3.083   2.625  -0.822  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.694   0.731  -0.446  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.208   0.967  -1.748  1.00  0.00           O  
HETATM   22  O7  UNL     1       0.750   1.318   0.407  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.434   0.621   0.079  1.00  0.00           C  
HETATM   24  H1  UNL     1      -0.646   3.572   0.755  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.209   4.280  -0.822  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.383   4.150   0.514  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.918   2.376  -0.718  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.343   1.875   1.497  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.280   0.809   1.804  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.517   1.425   0.209  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.677  -1.351   1.931  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.659  -1.658   0.988  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.852  -2.959  -0.959  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.408  -3.667   0.651  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.556  -3.302  -0.647  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.437  -1.486  -0.861  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.274  -2.988   0.937  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.482  -0.551   1.833  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.750  -1.238  -1.195  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.117  -0.384  -1.346  1.00  0.00           H  
HETATM   41  H18 UNL     1       6.265  -1.003  -0.522  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.855  -0.643   1.155  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.284  -2.180   0.438  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.021   1.514   0.248  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.790   0.799   1.444  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.132   0.123  -2.254  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.464   0.437  -1.015  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27
CONECT    3    4   23   28
CONECT    4    5    6   29
CONECT    5   30
CONECT    6    7    9   31
CONECT    7    8   32
CONECT    8   33   34   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   23   38
CONECT   12   13
CONECT   13   14   20   39
CONECT   14   15
CONECT   15   16   17   40
CONECT   16   41   42   43
CONECT   17   18   44   45
CONECT   18   19   19   20
CONECT   20   21   22
CONECT   21   46
CONECT   22   23
CONECT   23   47
END

HMDB0015055
     RDKit          3D
Spectinomycin
 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.5121    3.6656    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3745   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.3133    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8541    0.4844    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8349    0.8051   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -0.9936    0.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6096    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.9536   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -1.5484    0.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -2.8332    0.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.7095    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9201   -1.2995    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -0.7214   -0.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0732   -1.1142    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.4616   -0.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4328   -1.0962    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0962    0.9491    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.5374   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.6249   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.7309   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2076    0.9667   -1.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    1.3177    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.6211    0.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6463    3.5723    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    4.2798   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    4.1505    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.3763   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.8749    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.8090    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    1.4253    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3512    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591   -1.6576    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523   -2.9591   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -3.6665    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -3.3024   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -1.4864   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -2.9876    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.5512    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -1.2385   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -0.3843   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646   -1.0029   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.6431    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1804    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.5144    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.7986    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    0.1228   -2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    0.4374   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23  3  1  0
 23 11  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  1
  4 29  1  1
  5 30  1  0
  6 31  1  1
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  1
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 21 46  1  0
 23 47  1  6
M  END

Synonyms

Value	Source
Antibiotic 2233WP	ChEBI
Espectinomicina	ChEBI
Spectinomycine	ChEBI
Spectinomycinum	ChEBI
Adspec	Kegg
Prospec	Kegg
SPCM	HMDB
SCM	HMDB
Spectinomycin hcl/ sulphate	HMDB
Kempi	HMDB
Salmosan-T	HMDB
Spectam, ferkel	HMDB
Spectinomycin hydrochloride	HMDB
Trobicin	HMDB
Anhydrous spectinomycin dihydrochloride	HMDB
Aspen brand OF spectinomycin dihydrochloride	HMDB
Dihydrochloride, pharmacia spectinomycin	HMDB
Osborn brand OF spectinomycin dihydrochloride	HMDB
Salmosan T	HMDB
Sanofi brand OF spectinomycin dihydrochloride	HMDB
Spectinomycin dihydrochloride, anhydrous	HMDB
Stanilo	HMDB
CEVA brand OF spectinomycin dihydrochloride	HMDB
Ferkel spectam	HMDB
Interpharm brand OF spectinomycin dihydrochloride	HMDB
Pharmacia brand OF spectinomycin	HMDB
Pharmacia spain brand OF spectinomycin dihydrochloride	HMDB
Pharmacia spectinomycin dihydrochloride	HMDB
Spectam	HMDB
Spectinomycin pharmacia brand	HMDB
Spectinomycin valdar brand	HMDB
Valdar brand OF spectinomycin	HMDB
Actinospectacin	HMDB
Chevita brand OF spectinomycin dihydrochloride	HMDB
Pharmacia brand OF spectinomycin dihydrochloride	HMDB
SalmosanT	HMDB
Spectinomycin dihydrochloride, pentahydrate	HMDB
Spectinomycin dihydrochloride, pharmacia	HMDB

Molecular Formula

C₁₄H₂₄N₂O₇

Average Mass

332.3496

Monoisotopic Mass

332.158351132

IUPAC Name

(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0³,⁸]tetradecan-7-one

Traditional Name

prospec

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

InChI Identifier

InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

InChI Key

UNFWWIHTNXNPBV-WXKVUWSESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,4-dioxanes

Direct Parent

1,4-dioxanes

Alternative Parents

Substituents

Para-dioxane
Oxane
Cyclic alcohol
1,2-aminoalcohol
Secondary alcohol
Hemiacetal
Ketone
Acetal
Secondary aliphatic amine
Oxacycle
Secondary amine
Polyol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:9215 )
organic heterotricyclic compound (CHEBI:9215 )
secondary amino compound (CHEBI:9215 )
cyclic hemiketal (CHEBI:9215 )
cyclic acetal (CHEBI:9215 )
Actinamines (C02078 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	150 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.44 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	6	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human subgingival plaque
Bacteria/Eubacteria	Firmicutes	4	Human ; Human feces; Human subgingival plaque; Human saliva

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Drugs	U.S. Environmental Protection Agency	CompTox
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0015055

DrugBank ID

DB00919

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00018037

Chemspider ID

14785

KEGG Compound ID

C02078

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Spectinomycin

METLIN ID

Not Available

PubChem Compound

15541

PDB ID

Not Available

ChEBI ID

9215

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for spectinomycin (MMDBc0054665)

MOL for #<Metabolite:0x00005645c9c44e00>

3D MOL for #<Metabolite:0x00005645c9c44e00>

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PDB for #<Metabolite:0x00005645c9c44e00>

3D PDB for #<Metabolite:0x00005645c9c44e00>

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Structure for #<Metabolite:0x00005645c9c44e00>

3D Structure for #<Metabolite:0x00005645c9c44e00>