Showing metabocard for Lactose 6-phosphate (MMDBc0047955)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-23 23:18:44 UTC
Update Date2024-04-30 20:33:42 UTC
Metabolite IDMMDBc0047955
Metabolite Identification
Common NameLactose 6-phosphate
DescriptionLactose 6-phosphate is involved in the galactose metabolism system. Specifically, Lactose 6-phosphate is an intermediate in the production of D-tagatose-6-phosphate. Lactose 6-phosphate is produced from lactose by [EC:2.7.1.69]. Lactose 6-phosphate is converted to D-tagatose-6-phosphate by 6-phospho-beta-galactosidase [EC:3.2.1.85] and galactose-6-phosphate isomerase [EC:5.3.1.26].
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923b87d730>


  Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923b87d730>

HMDB0006789
     RDKit          3D
Lactose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9815   -1.2062    1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.1923    1.8194 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2896   -0.3247    3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.3462    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.4773    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.2348    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.5368   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -0.3032    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.6527   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8586    0.1181   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.4789   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1578   -0.2890   -1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3658   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -2.5920   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -0.5167   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6156    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.2876    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9669    1.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9776    2.1619    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.1763    1.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095   -1.2799    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.4134   -1.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3051   -1.5560   -2.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.7636   -2.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0221    1.8713   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.3991   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5314    1.5171   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.5627    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.0077    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.8952    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.8053    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.6067   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.7374   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.5878   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.7184   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3494   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.2614   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.4924   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    1.4442   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877    1.0937    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.1028    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    2.5265    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    0.0180    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -1.1488    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.1485   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.1660   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.9344   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.8396   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.1776   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0849   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  9 33  1  6
 11 34  1  1
 12 35  1  6
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923b87d730>


  Mrv0541 02231220512D          

 27 28  0  0  1  0            999 V2000
    1.5399    0.5912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5399    1.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481    0.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2481    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9699    0.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2481   -0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1960    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6781    0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781    1.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.2338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8215   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0350    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -1.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -0.3541    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140   -0.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  4  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047955

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

> <INCHI_KEY>
ITPHOIFCAFNCLL-QKKXKWKRSA-N

> <FORMULA>
C12H23O14P

> <MOLECULAR_WEIGHT>
422.2764

> <EXACT_MASS>
422.082541956

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.551726727668104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.42

> <JCHEM_LOGP>
-4.826940895

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248732816920882

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229148950991595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493657530385395

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
79.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923b87d730>

HMDB0006789
     RDKit          3D
Lactose 6-phosphate
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.9815   -1.2062    1.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -0.1923    1.8194 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2896   -0.3247    3.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.3462    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.4773    0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.2348    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -0.5368   -0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1898   -0.3032    0.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.6527   -0.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8586    0.1181   -0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.4789   -0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1578   -0.2890   -1.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1046   -1.3658   -2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161   -2.5920   -1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561   -0.5167   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.6156    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7676    0.2876    1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.9669    1.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9776    2.1619    0.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355   -0.1763    1.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2095   -1.2799    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.4134   -1.9964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3051   -1.5560   -2.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    0.7636   -2.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0221    1.8713   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.3991   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5314    1.5171   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.5627    3.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.0077    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.8952    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.8053    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.6067   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.7374   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.5878   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568    0.7184   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3494   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.2614   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -2.4924   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017    1.4442   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877    1.0937    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    1.1028    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    2.5265    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    0.0180    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441   -1.1488    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -0.1485   -2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.1660   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    0.9344   -3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.8396   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.1776   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0849   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  7  1  0
 20 11  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  6
  9 33  1  6
 11 34  1  1
 12 35  1  6
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 21 44  1  0
 22 45  1  6
 23 46  1  0
 24 47  1  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
M  END
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PDB for #<Metabolite:0x00007f923b87d730>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   1.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   2.644   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540   0.340   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.196   0.340   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.196   3.420   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   3.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.199  -0.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.544   1.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.196  -1.200   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.544   2.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.366   2.413   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.142   0.340   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.199  -1.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.866   0.340   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.866   3.420   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.470  -0.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.142  -2.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.533  -2.746   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.470  -1.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.799   0.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.136  -4.286   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.799  -2.746   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.973  -0.661   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -6.513  -0.661   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -6.526  -2.194   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.053  -0.661   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.526   0.879   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   13                                                            
CONECT   19   16   22   17                                                  
CONECT   20   16   23                                                       
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END
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3D PDB for #<Metabolite:0x00007f923b87d730>

COMPND    HMDB0006789
HETATM    1  O1  UNL     1       6.982  -1.206   1.643  1.00  0.00           O  
HETATM    2  P1  UNL     1       5.872  -0.192   1.819  1.00  0.00           P  
HETATM    3  O2  UNL     1       5.290  -0.325   3.382  1.00  0.00           O  
HETATM    4  O3  UNL     1       6.575   1.346   1.646  1.00  0.00           O  
HETATM    5  O4  UNL     1       4.709  -0.477   0.653  1.00  0.00           O  
HETATM    6  C1  UNL     1       3.407  -0.235   1.110  1.00  0.00           C  
HETATM    7  C2  UNL     1       2.483  -0.537  -0.054  1.00  0.00           C  
HETATM    8  O5  UNL     1       1.190  -0.303   0.376  1.00  0.00           O  
HETATM    9  C3  UNL     1       0.236  -0.653  -0.585  1.00  0.00           C  
HETATM   10  O6  UNL     1      -0.859   0.118  -0.381  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.042  -0.479  -0.087  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.158  -0.289  -1.040  1.00  0.00           C  
HETATM   13  C6  UNL     1      -3.105  -1.366  -2.119  1.00  0.00           C  
HETATM   14  O7  UNL     1      -3.116  -2.592  -1.434  1.00  0.00           O  
HETATM   15  O8  UNL     1      -4.356  -0.517  -0.340  1.00  0.00           O  
HETATM   16  C7  UNL     1      -4.680   0.616   0.436  1.00  0.00           C  
HETATM   17  O9  UNL     1      -5.768   0.288   1.241  1.00  0.00           O  
HETATM   18  C8  UNL     1      -3.528   0.967   1.322  1.00  0.00           C  
HETATM   19  O10 UNL     1      -2.978   2.162   0.908  1.00  0.00           O  
HETATM   20  C9  UNL     1      -2.536  -0.176   1.323  1.00  0.00           C  
HETATM   21  O11 UNL     1      -3.210  -1.280   1.870  1.00  0.00           O  
HETATM   22  C10 UNL     1       0.754  -0.413  -1.996  1.00  0.00           C  
HETATM   23  O12 UNL     1       1.305  -1.556  -2.545  1.00  0.00           O  
HETATM   24  C11 UNL     1       1.702   0.764  -2.038  1.00  0.00           C  
HETATM   25  O13 UNL     1       1.022   1.871  -1.559  1.00  0.00           O  
HETATM   26  C12 UNL     1       2.896   0.399  -1.181  1.00  0.00           C  
HETATM   27  O14 UNL     1       3.531   1.517  -0.657  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.978   0.563   3.670  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.080   2.008   2.180  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.156  -0.895   1.971  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.303   0.805   1.470  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.663  -1.607  -0.318  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.095  -1.737  -0.497  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.829  -1.588  -0.077  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.257   0.718  -1.470  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.070  -1.349  -2.700  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.249  -1.261  -2.785  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.749  -2.492  -0.682  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.002   1.444  -0.229  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.288   1.094   1.495  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.843   1.103   2.382  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.426   2.526   0.105  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.681   0.018   2.009  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.244  -1.149   2.854  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.129  -0.148  -2.615  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.569  -2.166  -2.778  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.979   0.934  -3.084  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.831   1.840  -0.606  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.587  -0.178  -1.828  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.903   2.085  -0.179  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   28
CONECT    4   29
CONECT    5    6
CONECT    6    7   30   31
CONECT    7    8   26   32
CONECT    8    9
CONECT    9   10   22   33
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13   15   35
CONECT   13   14   36   37
CONECT   14   38
CONECT   15   16
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
END
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SMILES for #<Metabolite:0x00007f923b87d730>

OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
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INCHI for #<Metabolite:0x00007f923b87d730>

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
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Synonyms
ValueSource
4-O-(6-O-Phosphono-beta-D-galactopyranosyl)-D-glucopyranoseChEBI
4-O-(6-O-Phosphono-b-D-galactopyranosyl)-D-glucopyranoseGenerator
4-O-(6-O-Phosphono-β-D-galactopyranosyl)-D-glucopyranoseGenerator
Lactose 6-phosphoric acidGenerator
Lactose 6'-phosphateHMDB
Lactose 6'-phosphoric acidHMDB
Lactose 6-phosphateChEBI
Molecular FormulaC12H23O14P
Average Mass422.2764
Monoisotopic Mass422.082541956
IUPAC Name{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
Traditional Namelactose 6-phosphate
CAS Registry NumberNot Available
SMILES
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
InChI KeyITPHOIFCAFNCLL-QKKXKWKRSA-N