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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:22 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030366

Secondary Accession Numbers

HMDB30366

Metabolite Identification

Common Name

Cavipetin C

Description

Cavipetin C belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on Cavipetin C.

Structure

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


  Mrv0541 02241209002D          

 28 27  0  0  0  0            999 V2000
   -7.5074    0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  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
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0030366
     RDKit          3D
Cavipetin C
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.7652    0.1570    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.9951    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    2.0759   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3540    2.3069   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    0.7420    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.3495    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -1.4185    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.8607    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.2338    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.9501   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -0.5358   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.0198   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.7199   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.0792   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.2879    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.0009    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.1858    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.0680    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.8279   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.3866    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -0.1859   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.5519   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314    0.0905   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569   -1.0032    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207    0.9106    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    0.4344    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958    2.0658   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7349    2.8187   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567    0.4990    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -0.9123    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476    0.3171    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    2.6831   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.3352   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.0866    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -0.7991    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -2.1414    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -1.9552   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -1.0519    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.6842    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.0347    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.4811   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -1.4944   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.0819   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.2673   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.0880   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -2.4200   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.8331   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -2.0762   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.7041    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1150    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -2.0358    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    0.8343    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.6303    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    1.6040   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.4369   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.1454   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.9315    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -1.2235   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.3419   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.2095    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6728    1.2089    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.4772    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284    2.3820   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7614    3.7669   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
M  END


  Mrv0541 02241209002D          

 28 27  0  0  0  0            999 V2000
   -7.5074    0.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7926   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  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
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030366

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+

> <INCHI_KEY>
JYQVRBSGMTVCKG-JIDRUIINSA-N

> <FORMULA>
C24H36O4

> <MOLECULAR_WEIGHT>
388.5402

> <EXACT_MASS>
388.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59357827634871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl (2E)-3-hydroxy-2-methylprop-2-enoate

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
6.090777961666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.291306712213991

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172487967815679

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
119.71309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl (2E)-3-hydroxy-2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030366
     RDKit          3D
Cavipetin C
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.7652    0.1570    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.9951    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    2.0759   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3540    2.3069   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    0.7420    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.3495    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -1.4185    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.8607    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.2338    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.9501   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -0.5358   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.0198   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.7199   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.0792   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.2879    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.0009    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.1858    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.0680    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.8279   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.3866    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -0.1859   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.5519   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314    0.0905   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569   -1.0032    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207    0.9106    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    0.4344    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958    2.0658   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7349    2.8187   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567    0.4990    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -0.9123    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476    0.3171    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    2.6831   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.3352   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.0866    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -0.7991    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -2.1414    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -1.9552   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -1.0519    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.6842    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.0347    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.4811   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -1.4944   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.0819   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.2673   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.0880   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -2.4200   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.8331   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -2.0762   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.7041    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1150    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -2.0358    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    0.8343    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.6303    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    1.6040   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.4369   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.1454   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.9315    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -1.2235   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.3419   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.2095    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6728    1.2089    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.4772    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284    2.3820   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7614    3.7669   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -14.014   0.379   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.680  -0.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.345   0.379   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.011  -0.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.676   0.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.342  -0.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.007   0.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.673  -0.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.339   0.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.004  -0.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.670   0.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.665  -0.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.999   0.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.333  -0.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.668   0.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.002  -0.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.337   0.379   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.671  -0.389   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.345   1.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.007   1.922   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.670   1.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.668   1.922   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.006   0.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.342  -0.389   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.006   1.922   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.677   0.379   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.014  -0.389   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.342  -1.922   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23                                                       
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   26   28                                                  
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0030366
HETATM    1  C1  UNL     1       8.765   0.157   0.722  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.742   0.995   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.142   2.076  -0.871  1.00  0.00           C  
HETATM    4  O1  UNL     1       9.354   2.307  -1.102  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.469   0.742   0.299  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.118  -0.350   1.227  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.288  -1.418   0.608  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.968  -0.861   0.073  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.062  -0.234   1.027  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.685  -0.950  -1.198  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.570  -0.536  -1.955  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.293   0.020  -1.566  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.353  -0.720  -0.741  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.105  -2.079  -1.212  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.126  -0.288   0.387  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.077  -1.001   1.255  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.337  -0.186   1.385  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.051   0.068   0.128  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.442   0.828  -0.983  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.281  -0.387   0.010  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.081  -0.186  -1.211  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.280   0.552  -0.918  1.00  0.00           O  
HETATM   23  C21 UNL     1      -7.231   0.091  -0.025  1.00  0.00           C  
HETATM   24  O3  UNL     1      -7.057  -1.003   0.553  1.00  0.00           O  
HETATM   25  C22 UNL     1      -8.421   0.911   0.210  1.00  0.00           C  
HETATM   26  C23 UNL     1      -9.448   0.434   1.160  1.00  0.00           C  
HETATM   27  C24 UNL     1      -8.596   2.066  -0.407  1.00  0.00           C  
HETATM   28  O4  UNL     1      -9.735   2.819  -0.162  1.00  0.00           O  
HETATM   29  H1  UNL     1       9.757   0.499   0.365  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.689  -0.912   0.439  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.748   0.317   1.816  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.411   2.683  -1.360  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.724   1.335  -0.177  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.576   0.087   2.086  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.048  -0.799   1.646  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.006  -2.141   1.412  1.00  0.00           H  
HETATM   37  H9  UNL     1       5.825  -1.955  -0.165  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.371  -1.052   1.395  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.570   0.684   0.734  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.605   0.035   1.993  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.540  -1.481  -1.797  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.274  -1.494  -2.589  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.943   0.082  -2.909  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.661   0.267  -2.526  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.450   1.088  -1.202  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.521  -2.420  -2.061  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.066  -2.833  -0.389  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.158  -2.076  -1.505  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.201   0.704   0.750  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.643  -1.115   2.292  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.279  -2.036   0.920  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.097   0.834   1.812  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.013  -0.630   2.172  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.143   1.604  -1.392  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.549   1.437  -0.644  1.00  0.00           H  
HETATM   56  H28 UNL     1      -2.200   0.145  -1.805  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.738  -0.932   0.833  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.388  -1.223  -1.543  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.546   0.342  -2.004  1.00  0.00           H  
HETATM   60  H32 UNL     1     -10.361   0.210   0.561  1.00  0.00           H  
HETATM   61  H33 UNL     1      -9.673   1.209   1.938  1.00  0.00           H  
HETATM   62  H34 UNL     1      -9.148  -0.477   1.679  1.00  0.00           H  
HETATM   63  H35 UNL     1      -7.828   2.382  -1.092  1.00  0.00           H  
HETATM   64  H36 UNL     1      -9.761   3.767  -0.532  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    5    5
CONECT    3    4    4   32
CONECT    5    6   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   10   10
CONECT    9   38   39   40
CONECT   10   11   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   15   15
CONECT   14   46   47   48
CONECT   15   16   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   20   20
CONECT   19   54   55   56
CONECT   20   21   57
CONECT   21   22   58   59
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27   27
CONECT   26   60   61   62
CONECT   27   28   63
CONECT   28   64
END

HMDB0030366
     RDKit          3D
Cavipetin C
 64 63  0  0  0  0  0  0  0  0999 V2000
    8.7652    0.1570    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.9951    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    2.0759   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3540    2.3069   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    0.7420    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -0.3495    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -1.4185    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.8607    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.2338    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -0.9501   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -0.5358   -1.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.0198   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.7199   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -2.0792   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -0.2879    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -1.0009    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.1858    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.0680    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.8279   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.3866    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -0.1859   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    0.5519   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2314    0.0905   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0569   -1.0032    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4207    0.9106    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    0.4344    1.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5958    2.0658   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7349    2.8187   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7567    0.4990    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -0.9123    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476    0.3171    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4109    2.6831   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    1.3352   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.0866    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -0.7991    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -2.1414    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -1.9552   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -1.0519    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.6842    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.0347    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -1.4811   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -1.4944   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.0819   -2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    0.2673   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.0880   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -2.4200   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -2.8331   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -2.0762   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.7041    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -1.1150    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -2.0358    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972    0.8343    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.6303    2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    1.6040   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491    1.4369   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.1454   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382   -0.9315    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -1.2235   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.3419   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3606    0.2095    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6728    1.2089    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.4772    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284    2.3820   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7614    3.7669   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
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  8 10  2  0
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  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
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 28 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,6E,10E,14E)-3,7,11,15-Tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl (2E)-3-hydroxy-2-methylprop-2-enoic acid	HMDB

Chemical Formula

C₂₄H₃₆O₄

Average Molecular Weight

388.5402

Monoisotopic Molecular Weight

388.26135964

IUPAC Name

(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl (2E)-3-hydroxy-2-methylprop-2-enoate

Traditional Name

(2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl (2E)-3-hydroxy-2-methylprop-2-enoate

CAS Registry Number

128552-90-9

SMILES

C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\O

InChI Identifier

InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+

InChI Key

JYQVRBSGMTVCKG-JIDRUIINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty aldehyde
Fatty alcohol ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Enal
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Carboxylic acid ester
Enol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030366)
Cell membrane (HMDB: HMDB0030366)

Cellular substructure

Extracellular (HMDB: HMDB0030366)
Membrane (HMDB: HMDB0030366)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030366)

Source

Endogenous

Endogenous (HMDB: HMDB0030366)

Plant

Plant (HMDB: HMDB0030366)

Animal

Animal (HMDB: HMDB0030366)

Exogenous

Food

Food (HMDB: HMDB0030366)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030366)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030366)

Cellular process

Cell signaling (HMDB: HMDB0030366)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030366)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030366)

Nutrient

Nutrient (HMDB: HMDB0030366)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030366)

Emulsifier (HMDB: HMDB0030366)

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	0.0015 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	5.97	ALOGPS
logP	6.09	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	119.71 m³·mol⁻¹	ChemAxon
Polarizability	46.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	205.626	30932474
DeepCCS	[M-H]-	203.268	30932474
DeepCCS	[M-2H]-	237.032	30932474
DeepCCS	[M+Na]+	212.26	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin C	C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\O	4040.5	Standard polar	33892256
Cavipetin C	C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\O	2790.8	Standard non polar	33892256
Cavipetin C	C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\O	2891.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin C,1TMS,isomer #1	C/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/O[Si](C)(C)C	2972.3	Semi standard non polar	33892256
Cavipetin C,1TBDMS,isomer #1	C/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/O[Si](C)(C)C(C)(C)C	3186.8	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 - Cavipetin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6493000000-797ada8abcad066e473b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin C GC-MS (1 TMS) - 70eV, Positive	splash10-059j-3692200000-5872b89c119e144b6dd4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 10V, Positive-QTOF	splash10-000i-3259000000-1295a3417b37a18bb147	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 20V, Positive-QTOF	splash10-000i-7492000000-e46b856a80bc543fb085	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 40V, Positive-QTOF	splash10-000i-9240000000-4f9e67387449806d9d90	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 10V, Negative-QTOF	splash10-000i-1229000000-a2bc6a106c1c1d9e641e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 20V, Negative-QTOF	splash10-0udi-9724000000-32edcd75fed6fe268da8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 40V, Negative-QTOF	splash10-0pb9-9230000000-331fbcad1b23cc7ced44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 10V, Positive-QTOF	splash10-000i-2092000000-559e76cdbaa8c4f38d6e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 20V, Positive-QTOF	splash10-0ktr-2190000000-f39ddf77bce79b3663c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 40V, Positive-QTOF	splash10-052k-1950000000-d79f3d13982bea2dcb64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 10V, Negative-QTOF	splash10-0zmi-9515000000-29f3c7791a30202a2159	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 20V, Negative-QTOF	splash10-0kmj-9200000000-455c6d973cedc371413f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin C 40V, Negative-QTOF	splash10-0zfr-9731000000-4e6cab70d7c561231e0e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002212

KNApSAcK ID

C00054224

Chemspider ID

30776829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14527070

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cavipetin C (HMDB0030366)

MOL for HMDB0030366 (Cavipetin C)

3D MOL for HMDB0030366 (Cavipetin C)

3D SDF for HMDB0030366 (Cavipetin C)

3D-SDF for HMDB0030366 (Cavipetin C)

PDB for HMDB0030366 (Cavipetin C)

3D PDB for HMDB0030366 (Cavipetin C)

SMILES for HMDB0030366 (Cavipetin C)

INCHI for HMDB0030366 (Cavipetin C)

Structure for HMDB0030366 (Cavipetin C)

3D Structure for HMDB0030366 (Cavipetin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra