Showing metabocard for Reduced FMN (MMDBc0049909)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:00 UTC
Update Date2025-01-15 18:35:50 UTC
Metabolite IDMMDBc0049909
Metabolite Identification
Common NameReduced FMN
DescriptionFMNH2 is the reduced form of flavin mononucleotide. It is a substrate of the enzyme FMN reductase (EC 1.5.1.29), an enzyme that catalyzes the chemical reaction FMNH2 + NAD(P)+ <=> FMN + NAD(P)H + H+. Flavin mononucleotide (FMN), or riboflavin-5′-phosphate, is a biomolecule produced from riboflavin (vitamin B2) by the enzyme riboflavin kinase and functions as prosthetic group of various oxidoreductases including NADH dehydrogenase. During a catalytic cycle, the reversible interconversion of oxidized (FMN), semiquinone (FMNH•) and reduced (FMNH2) forms occurs in the various oxidoreductases. FMN is a stronger oxidizing agent than NAD and is particularly useful because it can take part in both one- and two-electron transfers.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9201727370>


  Mrv1652309042000182D          

 31 33  0  0  1  0            999 V2000
   14.8628  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8628  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -11.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -11.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -14.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2917  -14.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773  -15.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8628  -14.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -13.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -16.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8641  -12.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -10.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.9486    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -14.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 18 23  1  6  0  0  0
 12 24  2  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9201727370>

HMDB0001142
     RDKit          3D
FMNH2
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5345    3.1947   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    2.0013   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.7587    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3075    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.1826   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.0978   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    2.1624   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5085   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.2675   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.1339   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.8705    0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678   -1.8795    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.4172    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891    1.5176   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.4842    1.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6560    1.7187    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.5234    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.5562   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.5705   -0.9627 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5393    1.2607   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.4509   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    3.1057   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -2.5707   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.6625   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -4.8932    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -5.8944    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -5.0549    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.9560    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -4.0853    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.7105    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.6119    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    2.8621    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.8126   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.8037    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.5931    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.2098   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    3.7937   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.5317   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    4.2904   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.3241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.0092   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.0764   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.7333    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6452    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    1.2215   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.2952    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    2.0414    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.4113    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.7397    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -0.2481   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    3.6058   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -3.6110   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -5.9975    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.6925    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 23  2  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 13 44  1  1
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 31 54  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9201727370>


  Mrv1652309042000182D          

 31 33  0  0  1  0            999 V2000
   14.8628  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8628  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7207  -11.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -11.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -12.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -12.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1496  -11.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917  -14.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2917  -14.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773  -15.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8628  -14.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -13.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0062  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773  -16.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8641  -12.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4351  -10.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -12.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.9486    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7193  -15.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4338  -14.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1483  -14.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 18 23  1  6  0  0  0
 12 24  2  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049909

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
YTNIXZGTHTVJBW-SCRDCRAPSA-N

> <FORMULA>
C17H23N4O9P

> <MOLECULAR_WEIGHT>
458.3597

> <EXACT_MASS>
458.120264866

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64647898106709

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.1133401606666669

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.508886308657804

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.496334340949363

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5198094632847409

> <JCHEM_POLAR_SURFACE_AREA>
200.92

> <JCHEM_REFRACTIVITY>
118.50809999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fmnh(.)

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9201727370>

HMDB0001142
     RDKit          3D
FMNH2
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5345    3.1947   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    2.0013   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.7587    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.3075    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.1826   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    1.0978   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    2.1624   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    3.5085   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.2675   -0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.1339   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.8705    0.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3678   -1.8795    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.4172    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891    1.5176   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.4842    1.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6560    1.7187    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.5234    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    1.5562   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976    1.5705   -0.9627 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5393    1.2607   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.4509   -2.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527    3.1057   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -2.5707   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.6625   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -4.8932    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -5.8944    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -5.0549    0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -3.9560    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839   -4.0853    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7744   -2.7105    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.6119    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    2.8621    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.8126   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.8037    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408    0.5931    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.2098   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830    3.7937   -2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    3.5317   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    4.2904   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093   -0.3241   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.0092   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.0764   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.7333    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    0.6452    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    1.2215   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -0.2952    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    2.0414    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -0.4113    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    0.7397    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282   -0.2481   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    3.6058   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -3.6110   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -5.9975    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6252   -1.6925    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
  7  2  1  0
 30 23  2  0
 31  4  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 13 44  1  1
 14 45  1  0
 15 46  1  1
 16 47  1  0
 17 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 27 53  1  0
 31 54  1  0
M  END
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PDB for #<Metabolite:0x00007f9201727370>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      27.744 -21.744   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.744 -23.284   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.078 -24.054   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.411 -23.284   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.411 -21.744   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.078 -20.974   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      31.745 -24.054   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.079 -23.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.079 -21.744   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      31.745 -20.974   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      34.412 -24.054   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      35.746 -23.284   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      35.746 -21.744   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      34.412 -20.974   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.745 -25.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.411 -26.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.411 -27.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.078 -28.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.744 -27.904   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.410 -28.674   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      29.078 -25.594   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      31.745 -28.674   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      29.078 -30.214   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      37.080 -24.054   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.412 -19.434   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.410 -20.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.410 -24.054   0.000  0.00  0.00           C+0
HETATM   28  P   UNK     0      25.076 -27.904   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      23.743 -28.674   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.076 -26.364   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      26.410 -27.134   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   15                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   25                                                  
CONECT   15    7   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   28                                                       
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28   20   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END
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3D PDB for #<Metabolite:0x00007f9201727370>

COMPND    HMDB0001142
HETATM    1  C1  UNL     1      -4.534   3.195  -0.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.654   2.001  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.049   0.759   0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.178  -0.308   0.113  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.875  -0.183  -0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.508   1.098  -0.741  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.383   2.162  -0.622  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.900   3.509  -1.041  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.979  -1.267  -0.521  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.375  -1.134  -0.932  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.397  -0.871   0.106  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.368  -1.880   1.108  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.514   0.417   0.783  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.689   1.518  -0.047  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.745   0.484   1.711  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.656   1.719   2.372  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.000   0.523   0.884  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.973   1.556  -0.052  1.00  0.00           O  
HETATM   19  P1  UNL     1       5.398   1.571  -0.963  1.00  0.00           P  
HETATM   20  O5  UNL     1       6.539   1.261  -0.034  1.00  0.00           O  
HETATM   21  O6  UNL     1       5.317   0.451  -2.241  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.553   3.106  -1.662  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.495  -2.571  -0.132  1.00  0.00           C  
HETATM   24  N2  UNL     1      -0.735  -3.663  -0.238  1.00  0.00           N  
HETATM   25  C15 UNL     1      -1.218  -4.893   0.122  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.475  -5.894   0.009  1.00  0.00           O  
HETATM   27  N3  UNL     1      -2.451  -5.055   0.589  1.00  0.00           N  
HETATM   28  C16 UNL     1      -3.221  -3.956   0.697  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.384  -4.085   1.134  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.774  -2.710   0.347  1.00  0.00           C  
HETATM   31  N4  UNL     1      -3.638  -1.612   0.484  1.00  0.00           N  
HETATM   32  H1  UNL     1      -5.608   2.862   0.059  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.493   3.813  -0.957  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.322   3.804   0.844  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.041   0.593   0.615  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.537   1.210  -1.145  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.283   3.794  -2.040  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.791   3.532  -1.000  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.233   4.290  -0.302  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.509  -0.324  -1.722  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.754  -2.009  -1.551  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.410  -1.076  -0.378  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.616  -1.733   1.725  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.636   0.645   1.462  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.855   1.221  -0.977  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.732  -0.295   2.466  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.554   2.041   2.659  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.201  -0.411   0.331  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.856   0.740   1.556  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.028  -0.248  -2.146  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.322   3.606  -1.245  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.216  -3.611  -0.593  1.00  0.00           H  
HETATM   53  H22 UNL     1      -2.830  -5.997   0.869  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.625  -1.693   0.851  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    7
CONECT    3    4   35
CONECT    4    5    5   31
CONECT    5    6    9
CONECT    6    7    7   36
CONECT    7    8
CONECT    8   37   38   39
CONECT    9   10   23
CONECT   10   11   40   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48   49
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   50
CONECT   22   51
CONECT   23   24   30   30
CONECT   24   25   52
CONECT   25   26   26   27
CONECT   27   28   53
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   54
END
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SMILES for #<Metabolite:0x00007f9201727370>

CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1
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INCHI for #<Metabolite:0x00007f9201727370>

InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
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Synonyms
ValueSource
1,5-Dihydroriboflavin 5'-(dihydrogen phosphate)ChEBI
Flavin mononucleotide (reduced)ChEBI
FMNHChEBI
Reduced FMNChEBI
1,5-Dihydroriboflavin 5'-(dihydrogen phosphoric acid)Generator
Reduced flavin mononucleotideHMDB
Flavin mononucleotide hydroquinoneMeSH, HMDB
Molecular FormulaC17H23N4O9P
Average Mass458.3597
Monoisotopic Mass458.120264866
IUPAC Name{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
Traditional Namefmnh(.)
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1
InChI Identifier
InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
InChI KeyYTNIXZGTHTVJBW-SCRDCRAPSA-N