Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:50:00 UTC

Update Date

2021-09-26 23:17:43 UTC

HMDB ID

HMDB0259880

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vulgamycin

Description

2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-oxatricyclo[4.3.1.0³,⁸]decan-4-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-oxatricyclo[4.3.1.0³,⁸]decan-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Vulgamycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vulgamycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004191515132D          

 32 36  0  0  0  0            999 V2000
   -3.6095    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 20 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0259880
     RDKit          3D
Vulgamycin
 52 56  0  0  0  0  0  0  0  0999 V2000
    5.5023    1.9846   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.3165   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.7052   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6912   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    0.0556    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.0507   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.2949    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.5228    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -0.7696    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.7796    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -2.1885    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -2.3627    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.2379   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.4386   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.0395   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.1049   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.1417    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -2.6411   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.6648    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.3061   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.7435    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.0164    1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    0.9355    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.2194    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    1.4455    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.3991   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.1274   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.8998   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.5250    1.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.5488    1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -1.1503    2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.0590    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    2.9521   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    2.1870   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    1.3409   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.2002   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.8200   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    2.2560    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.6070    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.6830    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.8376    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -2.3500    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -3.3570   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.5784   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.9061   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.0365   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.2615    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    1.6625    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612    1.5810   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.0938   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.7194   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.0280    1.4054 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  3  2  0
 13  6  1  0
 28 23  1  0
 20  7  1  0
 19 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 32 52  1  0
M  END


  Mrv1533004191515132D          

 32 36  0  0  0  0            999 V2000
   -3.6095    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    2.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 20 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259880

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)OC(=C1)C1C2(O)CC3OC(=O)C2(O)C(C(=O)C2=CC=CC=C2)C1(O)C3O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3

> <INCHI_KEY>
CTBBEXWJRAPJIZ-UHFFFAOYSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.392

> <EXACT_MASS>
444.105646844

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19285129902258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-oxatricyclo[4.3.1.0³,⁸]decan-4-one

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-1.4361866920000002

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.69334753497505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.655880308668445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6830156566232777

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
106.17619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.0³,⁸]decan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259880
     RDKit          3D
Vulgamycin
 52 56  0  0  0  0  0  0  0  0999 V2000
    5.5023    1.9846   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.3165   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.7052   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6912   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    0.0556    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.0507   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.2949    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.5228    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -0.7696    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.7796    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -2.1885    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -2.3627    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.2379   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.4386   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.0395   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.1049   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.1417    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -2.6411   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.6648    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.3061   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.7435    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.0164    1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    0.9355    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.2194    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    1.4455    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.3991   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.1274   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.8998   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.5250    1.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.5488    1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -1.1503    2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.0590    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    2.9521   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    2.1870   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    1.3409   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.2002   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.8200   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    2.2560    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.6070    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.6830    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.8376    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -2.3500    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -3.3570   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.5784   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.9061   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.0365   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.2615    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    1.6625    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612    1.5810   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.0938   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.7194   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.0280    1.4054 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  3  2  0
 13  6  1  0
 28 23  1  0
 20  7  1  0
 19 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -6.738   0.557   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.166   0.837   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.644   0.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.734  -1.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.448  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.396  -3.922   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.230  -1.769   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.981  -0.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.268   0.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.395   0.609   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.151   0.238   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.493   1.746   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.773   0.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.578   1.933   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.655   0.278   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.736  -1.219   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.021  -2.222   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.061  -1.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.885  -2.468   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.462  -0.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.868  -1.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.415  -0.324   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.909  -2.724   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.478  -3.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.591  -4.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.683  -5.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.069  -5.126   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.182  -3.590   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.840   1.571   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.063   2.942   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.093   2.721   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.921   4.360   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   29                                                  
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   20   10   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   14   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0259880
HETATM    1  C1  UNL     1       5.502   1.985  -2.056  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.795   1.317  -0.848  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.786   0.705  -0.153  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.458   0.691  -0.555  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.479   0.056   0.191  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.112   0.051  -0.234  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.080   0.295   0.897  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.292   1.523   1.482  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.113  -0.770   1.896  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.983  -0.780   2.743  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.276  -2.189   1.425  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.978  -2.363   0.125  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.537  -1.238  -0.772  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.915  -1.439  -2.094  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.998  -1.039  -0.643  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.433  -1.105  -1.988  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.654  -2.142   0.055  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.757  -2.641  -0.360  1.00  0.00           O  
HETATM   19  O7  UNL     1      -1.071  -2.665   1.199  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.132   0.306  -0.039  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.346   0.743   0.578  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.263   1.016   1.837  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.668   0.935   0.038  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.760   1.219   0.868  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.023   1.445   0.382  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.257   1.399  -0.957  1.00  0.00           C  
HETATM   27  C19 UNL     1      -5.234   1.127  -1.820  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.949   0.900  -1.302  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.876  -0.525   1.286  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.096  -0.549   1.716  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.354  -1.150   2.802  1.00  0.00           O  
HETATM   32  C22 UNL     1       5.110   0.059   1.028  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.998   2.952  -1.865  1.00  0.00           H  
HETATM   34  H2  UNL     1       6.484   2.187  -2.553  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.932   1.341  -2.766  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.225   1.200  -1.478  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.871   0.820  -1.019  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.122   2.256   0.822  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.982  -0.607   2.603  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.225  -1.683   3.070  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.715  -2.838   2.179  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.068  -2.350   0.257  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.641  -3.357  -0.292  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.987  -0.578  -2.545  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.979  -1.906  -2.361  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.822   1.036  -0.879  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.604   1.261   1.926  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.846   1.662   1.048  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.261   1.581  -1.307  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.435   1.094  -2.882  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.211   0.719  -2.061  1.00  0.00           H  
HETATM   52  H20 UNL     1       6.127   0.028   1.405  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4   32   32
CONECT    4    5    5   36
CONECT    5    6   29
CONECT    6    7   13   37
CONECT    7    8    9   20
CONECT    8   38
CONECT    9   10   11   39
CONECT   10   40
CONECT   11   12   19   41
CONECT   12   13   42   43
CONECT   13   14   15
CONECT   14   44
CONECT   15   16   17   20
CONECT   16   45
CONECT   17   18   18   19
CONECT   20   21   46
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   51
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   52
END

HMDB0259880
     RDKit          3D
Vulgamycin
 52 56  0  0  0  0  0  0  0  0999 V2000
    5.5023    1.9846   -2.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    1.3165   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    0.7052   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6912   -0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    0.0556    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.0507   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.2949    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.5228    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -0.7696    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.7796    2.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -2.1885    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -2.3627    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -1.2379   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.4386   -2.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.0395   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.1049   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -2.1417    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -2.6411   -0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -2.6648    1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.3061   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    0.7435    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.0164    1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    0.9355    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.2194    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    1.4455    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574    1.3991   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.1274   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    0.8998   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -0.5250    1.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.5488    1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543   -1.1503    2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    0.0590    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    2.9521   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    2.1870   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    1.3409   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.2002   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705    0.8200   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    2.2560    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.6070    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -1.6830    3.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.8376    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -2.3500    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -3.3570   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.5784   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -1.9061   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.0365   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    1.2615    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8464    1.6625    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2612    1.5810   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    1.0938   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111    0.7194   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.0280    1.4054 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32  3  2  0
 13  6  1  0
 28 23  1  0
 20  7  1  0
 19 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 32 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vulgamycin	MeSH

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.392

Monoisotopic Molecular Weight

444.105646844

IUPAC Name

2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-oxatricyclo[4.3.1.0³,⁸]decan-4-one

Traditional Name

2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.0³,⁸]decan-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(=C1)C1C2(O)CC3OC(=O)C2(O)C(C(=O)C2=CC=CC=C2)C1(O)C3O

InChI Identifier

InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3

InChI Key

CTBBEXWJRAPJIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Benzoyl
Caprolactone
Aryl alkyl ketone
Alkyl aryl ether
Delta valerolactone
Delta_valerolactone
Oxepane
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Benzenoid
Tertiary alcohol
Vinylogous ester
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.54	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	201.585	32859911
AllCCS	[M+H-H2O]+	199.084	32859911
AllCCS	[M+Na]+	204.545	32859911
AllCCS	[M+NH4]+	203.887	32859911
AllCCS	[M-H]-	204.07	32859911
AllCCS	[M+Na-2H]-	204.403	32859911
AllCCS	[M+HCOO]-	204.927	32859911
DeepCCS	[M+H]+	197.554	30932474
DeepCCS	[M-H]-	195.158	30932474
DeepCCS	[M-2H]-	228.042	30932474
DeepCCS	[M+Na]+	203.467	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vulgamycin	COC1=CC(=O)OC(=C1)C1C2(O)CC3OC(=O)C2(O)C(C(=O)C2=CC=CC=C2)C1(O)C3O	4691.5	Standard polar	33892256
Vulgamycin	COC1=CC(=O)OC(=C1)C1C2(O)CC3OC(=O)C2(O)C(C(=O)C2=CC=CC=C2)C1(O)C3O	3280.7	Standard non polar	33892256
Vulgamycin	COC1=CC(=O)OC(=C1)C1C2(O)CC3OC(=O)C2(O)C(C(=O)C2=CC=CC=C2)C1(O)C3O	4103.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-8902400000-f22f3c05a025debd05a7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgamycin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

463729

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Vulgamycin (HMDB0259880)

MOL for HMDB0259880 (Vulgamycin)

3D MOL for HMDB0259880 (Vulgamycin)

3D SDF for HMDB0259880 (Vulgamycin)

3D-SDF for HMDB0259880 (Vulgamycin)

PDB for HMDB0259880 (Vulgamycin)

3D PDB for HMDB0259880 (Vulgamycin)

SMILES for HMDB0259880 (Vulgamycin)

INCHI for HMDB0259880 (Vulgamycin)

Structure for HMDB0259880 (Vulgamycin)

3D Structure for HMDB0259880 (Vulgamycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra