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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:42:45 UTC

Update Date

2021-09-26 23:17:34 UTC

HMDB ID

HMDB0259793

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vernolide A

Description

6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoate 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 ). Vernolide a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vernolide A 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


  Mrv1533004161523032D          

 28 30  0  0  0  0            999 V2000
    6.4287   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    1.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.1666    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 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
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 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  4  0  0  0
 23 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0259793
     RDKit          3D
Vernolide A
 56 58  0  0  0  0  0  0  0  0999 V2000
    2.1539    0.7574    2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.7622    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.1565    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.1717    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.5115    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.0640   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.6009    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -1.2505   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.1465   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    1.0794   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.8886   -2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.8080   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    3.1582   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    3.7788   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.3391   -2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.6467   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.4525   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    0.8756    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.9621   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.7490    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -2.6858    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.4243    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -4.3478    3.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -2.9545    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -3.6037    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -3.1984    1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.9884    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3990   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.3258    3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.2903    3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.2728    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    1.2466    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    1.1636    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -0.0852    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.5738   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.7962   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.6917   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.2172    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6837   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.5329   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.1893   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.0971   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.6678   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    4.8862   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.5482   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    2.1738   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.5827   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    1.2637   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.3242   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    0.1059    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    1.8214    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.9706    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -1.4729   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -4.7307    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -3.5352    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -3.6565    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 17 28  1  0
 27  8  1  0
 28 12  1  0
 27 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END


  Mrv1533004161523032D          

 28 30  0  0  0  0            999 V2000
    6.4287   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    0.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    1.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -0.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -0.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -0.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.1666    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 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
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 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  4  0  0  0
 23 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259793

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC(C)(O1)C=C1OC(=O)C(CO)=C1C(CC2C)OC(=O)C(C)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O7/c1-6-12(2)18(23)26-15-9-13(3)21(25-5)8-7-20(4,28-21)10-16-17(15)14(11-22)19(24)27-16/h6,10,13,15,22H,7-9,11H2,1-5H3

> <INCHI_KEY>
KZMMOGWSMBTTFY-UHFFFAOYSA-N

> <FORMULA>
C21H28O7

> <MOLECULAR_WEIGHT>
392.448

> <EXACT_MASS>
392.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.93130387469466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.542954335666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.827885856946864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.874082726171441

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
103.81429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259793
     RDKit          3D
Vernolide A
 56 58  0  0  0  0  0  0  0  0999 V2000
    2.1539    0.7574    2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.7622    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.1565    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.1717    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.5115    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.0640   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.6009    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -1.2505   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.1465   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    1.0794   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.8886   -2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.8080   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    3.1582   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    3.7788   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.3391   -2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.6467   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.4525   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    0.8756    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.9621   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.7490    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -2.6858    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.4243    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -4.3478    3.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -2.9545    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -3.6037    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -3.1984    1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.9884    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3990   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.3258    3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.2903    3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.2728    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    1.2466    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    1.1636    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -0.0852    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.5738   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.7962   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.6917   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.2172    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6837   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.5329   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.1893   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.0971   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.6678   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    4.8862   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.5482   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    2.1738   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.5827   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    1.2637   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.3242   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    0.1059    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    1.8214    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.9706    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -1.4729   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -4.7307    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -3.5352    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -3.6565    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 17 28  1  0
 27  8  1  0
 28 12  1  0
 27 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      12.000  -1.468   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.997   0.072   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.661   0.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.978   2.346   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.349   3.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.013   4.519   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.330   6.026   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.377   2.473   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.482   4.354   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.340   3.321   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.005   4.088   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.862   3.055   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.355   3.372   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.492   1.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.023   1.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.653   0.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.988  -0.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.519  -0.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.149  -1.599   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.511  -0.624   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.834  -2.130   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.692  -3.163   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.300  -2.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.623  -4.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.089  -4.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.442  -1.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.725   0.315   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.185   0.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   18                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   14   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0259793
HETATM    1  C1  UNL     1       2.154   0.757   2.876  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.559   0.762   2.398  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.836   0.156   1.261  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.260   0.172   0.794  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.823  -0.511   0.463  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.202  -1.064  -0.618  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.488  -0.601   0.771  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.510  -1.251  -0.007  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.282  -0.146  -0.612  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.070   1.079  -1.237  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.562   0.889  -2.625  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.322   1.808  -1.228  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.172   3.158  -1.108  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.501   3.779  -2.138  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.145   1.339  -2.378  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.360   0.647  -1.794  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.928   0.452  -0.325  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.189   0.876   0.479  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.774  -0.962  -0.070  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.995  -1.749   0.615  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.594  -2.686   1.524  1.00  0.00           O  
HETATM   22  C18 UNL     1      -1.665  -3.424   2.143  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.771  -4.348   3.006  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.351  -2.955   1.616  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.898  -3.604   2.035  1.00  0.00           C  
HETATM   26  O6  UNL     1       2.059  -3.198   1.466  1.00  0.00           O  
HETATM   27  C21 UNL     1      -0.553  -1.988   0.741  1.00  0.00           C  
HETATM   28  O7  UNL     1      -2.034   1.399  -0.063  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.091   1.326   3.841  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.858  -0.290   3.042  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.525   1.273   2.141  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.350   1.247   2.957  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.460   1.164   0.359  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.955  -0.085   1.614  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.433  -0.574  -0.008  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.983  -1.796  -0.824  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.904  -0.692  -1.314  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.715   0.217   0.365  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.777   1.684  -0.631  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.132   1.533  -3.387  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.437  -0.189  -2.935  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.671   1.097  -2.626  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.964   3.668  -3.124  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.545   4.886  -1.913  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.583   3.548  -2.168  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.528   2.174  -3.005  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.632   0.583  -3.014  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.270   1.264  -1.882  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.577  -0.324  -2.273  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.962   0.106   0.282  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.534   1.821   0.021  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.938   0.971   1.549  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.620  -1.473  -0.670  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.838  -4.731   1.858  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.041  -3.535   3.151  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.267  -3.656   0.614  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   32
CONECT    3    4    5
CONECT    4   33   34   35
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   27   36
CONECT    9   10   37   38
CONECT   10   11   12   39
CONECT   11   40   41   42
CONECT   12   13   15   28
CONECT   13   14
CONECT   14   43   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19   28
CONECT   18   50   51   52
CONECT   19   20   20   53
CONECT   20   21   27
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   27   27
CONECT   25   26   54   55
CONECT   26   56
END

HMDB0259793
     RDKit          3D
Vernolide A
 56 58  0  0  0  0  0  0  0  0999 V2000
    2.1539    0.7574    2.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    0.7622    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.1565    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.1717    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.5115    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.0640   -0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.6009    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -1.2505   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -0.1465   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697    1.0794   -1.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.8886   -2.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.8080   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    3.1582   -1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    3.7788   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.3391   -2.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    0.6467   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.4525   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891    0.8756    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -0.9621   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.7490    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -2.6858    1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.4243    2.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -4.3478    3.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511   -2.9545    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -3.6037    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -3.1984    1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -1.9884    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3990   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.3258    3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.2903    3.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    1.2728    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    1.2466    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    1.1636    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -0.0852    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.5738   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -1.7962   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.6917   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.2172    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6837   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    1.5329   -3.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -0.1893   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    1.0971   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.6678   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    4.8862   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.5482   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    2.1738   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.5827   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    1.2637   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -0.3242   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    0.1059    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    1.8214    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.9706    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199   -1.4729   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -4.7307    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -3.5352    3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -3.6565    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 17 28  1  0
 27  8  1  0
 28 12  1  0
 27 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(Hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0,]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoic acid	Generator
6-(Hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₁H₂₈O₇

Average Molecular Weight

392.448

Monoisotopic Molecular Weight

392.183503242

IUPAC Name

6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoate

Traditional Name

6-(hydroxymethyl)-11-methoxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-8-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC12CCC(C)(O1)C=C1OC(=O)C(CO)=C1C(CC2C)OC(=O)C(C)=CC

InChI Identifier

InChI=1S/C21H28O7/c1-6-12(2)18(23)26-15-9-13(3)21(25-5)8-7-20(4,28-21)10-16-17(15)14(11-22)19(24)27-16/h6,10,13,15,22H,7-9,11H2,1-5H3

InChI Key

KZMMOGWSMBTTFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Ketal
Fatty acid ester
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.45	ALOGPS
logP	2.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.81 m³·mol⁻¹	ChemAxon
Polarizability	40.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	192.938	32859911
AllCCS	[M+H-H2O]+	190.404	32859911
AllCCS	[M+Na]+	195.942	32859911
AllCCS	[M+NH4]+	195.273	32859911
AllCCS	[M-H]-	196.092	32859911
AllCCS	[M+Na-2H]-	196.669	32859911
AllCCS	[M+HCOO]-	197.445	32859911
DeepCCS	[M-2H]-	224.515	30932474
DeepCCS	[M+Na]+	199.743	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vernolide A	COC12CCC(C)(O1)C=C1OC(=O)C(CO)=C1C(CC2C)OC(=O)C(C)=CC	3882.3	Standard polar	33892256
Vernolide A	COC12CCC(C)(O1)C=C1OC(=O)C(CO)=C1C(CC2C)OC(=O)C(C)=CC	2681.5	Standard non polar	33892256
Vernolide A	COC12CCC(C)(O1)C=C1OC(=O)C(CO)=C1C(CC2C)OC(=O)C(C)=CC	2841.9	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 - Vernolide A GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-9014000000-1a65f4858628fcce6f77	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vernolide A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vernolide A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vernolide A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

77913420

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 Vernolide A (HMDB0259793)

MOL for HMDB0259793 (Vernolide A)

3D MOL for HMDB0259793 (Vernolide A)

3D SDF for HMDB0259793 (Vernolide A)

3D-SDF for HMDB0259793 (Vernolide A)

PDB for HMDB0259793 (Vernolide A)

3D PDB for HMDB0259793 (Vernolide A)

SMILES for HMDB0259793 (Vernolide A)

INCHI for HMDB0259793 (Vernolide A)

Structure for HMDB0259793 (Vernolide A)

3D Structure for HMDB0259793 (Vernolide A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra