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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:21 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030363

Secondary Accession Numbers

HMDB30363

Metabolite Identification

Common Name

Cavipetin A

Description

Cavipetin A 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 A.

Structure

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


  Mrv0541 02241216372D          

 38 37  0  0  0  0            999 V2000
   -6.0764    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763   -0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7911    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -1.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7913   -1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2224   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6534   -0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  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 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END

HMDB0030363
     RDKit          3D
Cavipetin A
 80 79  0  0  0  0  0  0  0  0999 V2000
    2.2859   -3.6653    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -3.0984    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.8568    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3543    0.1085    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.2672    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.9382   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.0299    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.3269    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    0.8921    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    0.9029    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -0.1696   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    2.1473    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    2.1592   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    3.3232    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    4.5702    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    4.6388   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    5.7682    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -4.0342   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -3.6779   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -3.3551   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -2.2835   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.3073   -3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -2.1705   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.9480   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.0035   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   -0.0048   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    1.1571   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342   -0.0594   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    1.0972    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    1.3422    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2601    0.5065    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882    2.5054    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0593    2.6968    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    3.3920    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    4.5713    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    5.3570    2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428    4.8737    3.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.6923    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -2.9979    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -4.7017    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -1.4201   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.6882    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -0.6228    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.7982    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.6006    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -0.3874   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1058   -1.9768   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.5306    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -0.9366   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263   -0.8841    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    1.0876   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400    2.4978    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    2.6635   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    3.3142    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716    6.4486    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -4.9909   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -4.3800   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.6033   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -2.9392   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -4.1074   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.4900   -2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7337   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7577   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -2.1625   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9578   -0.0031   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -1.8527   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7707   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    1.8290   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.8262   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 27 29  1  0
 29 30  1  0
 30 31  1  0
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 31 33  1  0
 33 34  1  0
 33 35  2  0
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 36 37  2  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
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  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 14 53  1  0
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 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
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 21 62  1  0
 23 63  1  0
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 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 38 80  1  0
M  END


  Mrv0541 02241216372D          

 38 37  0  0  0  0            999 V2000
   -6.0764    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9318   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7911    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9385   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6534   -0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9386    1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  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 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030363

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+

> <INCHI_KEY>
GUDPQPGYABLCEA-OWQAWYIFSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.6497

> <EXACT_MASS>
530.28796832

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
60.304979070745404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
7.045921921333336

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.972934735819993

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3708747445154494

> <JCHEM_PKA_STRONGEST_BASIC>
-6.59614219237194

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
151.50580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030363
     RDKit          3D
Cavipetin A
 80 79  0  0  0  0  0  0  0  0999 V2000
    2.2859   -3.6653    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -3.0984    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.8568    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -1.1045    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.1085    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.2672    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.9382   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.0299    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.3269    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    0.8921    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    0.9029    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -0.1696   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    2.1473    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    2.1592   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    3.3232    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    4.5702    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    4.6388   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    5.7682    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -4.0342   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -3.6779   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -3.3551   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -2.2835   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.3073   -3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -2.1705   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.9480   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.0035   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   -0.0048   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    1.1571   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342   -0.0594   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    1.0972    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    1.3422    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2601    0.5065    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882    2.5054    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0593    2.6968    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    3.3920    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    4.5713    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    5.3570    2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428    4.8737    3.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.6923    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -2.9979    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -4.7017    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -1.4201   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.6882    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -0.6228    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.7982    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.6006    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -0.3874   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.8683   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.9768   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.5306    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -0.9366   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263   -0.8841    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    1.0876   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400    2.4978    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    2.6635   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    3.3142    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716    6.4486    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -4.9909   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -4.3800   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.6033   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -2.9392   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -4.1074   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.4900   -2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7337   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7577   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -2.1625   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -3.0468   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.9718    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.0031   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -1.8527   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7707   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    1.8290   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.8262   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.0206   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121   -0.9925   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7014    1.8935    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4724    3.6471    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0888    2.6961    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    3.1925    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8049    5.6259    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 38 80  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     -11.343   0.387   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.008  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.674   0.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.339  -0.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.005   0.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.670  -0.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.336   0.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.002  -0.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667  -0.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001   0.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.336  -0.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.670   0.387   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.005  -0.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.339   0.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.674  -0.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.008   0.387   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.342  -0.382   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.674   1.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.336   1.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001   1.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.339   1.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.677   0.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.014  -0.382   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.677   1.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.348   0.387   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.685  -0.382   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.020   0.402   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.685  -1.914   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.014  -1.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.677  -0.382   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.014   0.387   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.677  -1.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.348  -0.382   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.685   0.387   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -18.020  -0.397   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -16.685   1.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -14.014   1.930   0.000  0.00  0.00           C+0
CONECT    1    2   31                                                       
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   30                                                  
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31    1   32   33                                                  
CONECT   32   31   34   38                                                  
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0030363
HETATM    1  C1  UNL     1       2.286  -3.665   1.342  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.524  -3.098   0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.146  -1.857   0.280  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.453  -1.105   1.501  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.354   0.108   1.263  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.664  -0.267   0.700  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.770  -0.938  -0.611  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.756   0.030   1.402  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.075  -0.327   0.880  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.821   0.892   0.734  1.00  0.00           O  
HETATM   11  C10 UNL     1       8.099   0.903   0.268  1.00  0.00           C  
HETATM   12  O2  UNL     1       8.661  -0.170  -0.047  1.00  0.00           O  
HETATM   13  C11 UNL     1       8.834   2.147   0.128  1.00  0.00           C  
HETATM   14  C12 UNL     1      10.228   2.159  -0.377  1.00  0.00           C  
HETATM   15  C13 UNL     1       8.307   3.323   0.440  1.00  0.00           C  
HETATM   16  C14 UNL     1       9.040   4.570   0.300  1.00  0.00           C  
HETATM   17  O3  UNL     1      10.202   4.639  -0.118  1.00  0.00           O  
HETATM   18  O4  UNL     1       8.418   5.768   0.649  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.331  -4.034  -0.936  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.582  -3.678  -2.148  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.820  -3.355  -1.818  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.476  -2.283  -2.228  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.809  -1.307  -3.082  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.889  -2.170  -1.771  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.173  -0.948  -0.950  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.615  -1.004  -0.586  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.395  -0.005  -0.965  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.889   1.157  -1.731  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.834  -0.059  -0.608  1.00  0.00           C  
HETATM   30  O5  UNL     1      -7.100   1.097   0.200  1.00  0.00           O  
HETATM   31  C26 UNL     1      -8.362   1.342   0.705  1.00  0.00           C  
HETATM   32  O6  UNL     1      -9.260   0.507   0.421  1.00  0.00           O  
HETATM   33  C27 UNL     1      -8.688   2.505   1.536  1.00  0.00           C  
HETATM   34  C28 UNL     1     -10.059   2.697   2.038  1.00  0.00           C  
HETATM   35  C29 UNL     1      -7.762   3.392   1.844  1.00  0.00           C  
HETATM   36  C30 UNL     1      -8.004   4.571   2.662  1.00  0.00           C  
HETATM   37  O7  UNL     1      -7.052   5.357   2.898  1.00  0.00           O  
HETATM   38  O8  UNL     1      -9.243   4.874   3.198  1.00  0.00           O  
HETATM   39  H1  UNL     1       1.541  -3.692   2.164  1.00  0.00           H  
HETATM   40  H2  UNL     1       3.099  -2.998   1.658  1.00  0.00           H  
HETATM   41  H3  UNL     1       2.602  -4.702   1.182  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.600  -1.420  -0.559  1.00  0.00           H  
HETATM   43  H5  UNL     1       1.744  -1.688   2.367  1.00  0.00           H  
HETATM   44  H6  UNL     1       0.468  -0.623   1.806  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.788   0.798   0.597  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.514   0.601   2.241  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.545  -0.387  -1.190  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.826  -0.868  -1.182  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.106  -1.977  -0.526  1.00  0.00           H  
HETATM   50  H12 UNL     1       4.687   0.531   2.352  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.080  -0.937  -0.022  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.626  -0.884   1.696  1.00  0.00           H  
HETATM   53  H15 UNL     1      10.511   1.088  -0.577  1.00  0.00           H  
HETATM   54  H16 UNL     1      10.940   2.498   0.397  1.00  0.00           H  
HETATM   55  H17 UNL     1      10.329   2.663  -1.351  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.298   3.314   0.807  1.00  0.00           H  
HETATM   57  H19 UNL     1       8.972   6.449   1.153  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.932  -4.991  -0.453  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.382  -4.380  -1.233  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.514  -4.603  -2.806  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.076  -2.939  -2.802  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.327  -4.107  -1.164  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.389  -0.490  -2.468  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.114  -1.734  -3.824  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.558  -0.758  -3.752  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.510  -2.163  -2.690  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.227  -3.047  -1.184  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.591  -0.972   0.016  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.958  -0.003  -1.424  1.00  0.00           H  
HETATM   70  H32 UNL     1      -5.019  -1.853  -0.018  1.00  0.00           H  
HETATM   71  H33 UNL     1      -4.172   1.771  -1.153  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.721   1.829  -2.020  1.00  0.00           H  
HETATM   73  H35 UNL     1      -4.358   0.826  -2.658  1.00  0.00           H  
HETATM   74  H36 UNL     1      -7.410   0.021  -1.569  1.00  0.00           H  
HETATM   75  H37 UNL     1      -7.112  -0.993  -0.101  1.00  0.00           H  
HETATM   76  H38 UNL     1     -10.701   1.894   1.634  1.00  0.00           H  
HETATM   77  H39 UNL     1     -10.472   3.647   1.639  1.00  0.00           H  
HETATM   78  H40 UNL     1     -10.089   2.696   3.158  1.00  0.00           H  
HETATM   79  H41 UNL     1      -6.768   3.193   1.440  1.00  0.00           H  
HETATM   80  H42 UNL     1      -9.805   5.626   2.856  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   19
CONECT    3    4   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7    8    8
CONECT    7   47   48   49
CONECT    8    9   50
CONECT    9   10   51   52
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   15   15
CONECT   14   53   54   55
CONECT   15   16   56
CONECT   16   17   17   18
CONECT   18   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   22   62
CONECT   22   23   24
CONECT   23   63   64   65
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   27   27   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   35   35
CONECT   34   76   77   78
CONECT   35   36   79
CONECT   36   37   37   38
CONECT   38   80
END

HMDB0030363
     RDKit          3D
Cavipetin A
 80 79  0  0  0  0  0  0  0  0999 V2000
    2.2859   -3.6653    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -3.0984    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.8568    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -1.1045    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    0.1085    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -0.2672    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -0.9382   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560    0.0299    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.3269    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    0.8921    0.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990    0.9029    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -0.1696   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342    2.1473    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2276    2.1592   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    3.3232    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    4.5702    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    4.6388   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    5.7682    0.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -4.0342   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -3.6779   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -3.3551   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -2.2835   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.3073   -3.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -2.1705   -1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.9480   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149   -1.0035   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   -0.0048   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892    1.1571   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8342   -0.0594   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    1.0972    0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3622    1.3422    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2601    0.5065    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6882    2.5054    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0593    2.6968    2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617    3.3920    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    4.5713    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0516    5.3570    2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2428    4.8737    3.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.6923    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -2.9979    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -4.7017    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -1.4201   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7440   -1.6882    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -0.6228    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.7982    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.6006    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -0.3874   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.8683   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.9768   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    0.5306    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -0.9366   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263   -0.8841    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5108    1.0876   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9400    2.4978    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3292    2.6635   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    3.3142    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716    6.4486    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -4.9909   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -4.3800   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.6033   -2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -2.9392   -2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -4.1074   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.4900   -2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7337   -3.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -0.7577   -3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -2.1625   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -3.0468   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.9718    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -0.0031   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194   -1.8527   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7707   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    1.8290   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.8262   -2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    0.0206   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121   -0.9925   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7014    1.8935    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4724    3.6471    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0888    2.6961    3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683    3.1925    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8049    5.6259    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 38 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoate	HMDB

Chemical Formula

C₃₀H₄₂O₈

Average Molecular Weight

530.6497

Monoisotopic Molecular Weight

530.28796832

IUPAC Name

(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

CAS Registry Number

128530-02-9

SMILES

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

InChI Identifier

InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+

InChI Key

GUDPQPGYABLCEA-OWQAWYIFSA-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
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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: HMDB0030363)
Cell membrane (HMDB: HMDB0030363)

Cellular substructure

Extracellular (HMDB: HMDB0030363)
Membrane (HMDB: HMDB0030363)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030363)

Source

Endogenous

Endogenous (HMDB: HMDB0030363)

Plant

Plant (HMDB: HMDB0030363)

Animal

Animal (HMDB: HMDB0030363)

Exogenous

Food

Food (HMDB: HMDB0030363)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030363)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030363)

Cellular process

Cell signaling (HMDB: HMDB0030363)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030363)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030363)

Nutrient

Nutrient (HMDB: HMDB0030363)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030363)

Emulsifier (HMDB: HMDB0030363)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	137 - 138 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.1e-06 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	0.00036 g/L	ALOGPS
logP	6.08	ALOGPS
logP	7.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	151.51 m³·mol⁻¹	ChemAxon
Polarizability	60.3 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
DarkChem	[M+H]+	229.551	31661259
DarkChem	[M-H]-	221.202	31661259
DeepCCS	[M+H]+	229.382	30932474
DeepCCS	[M-H]-	226.987	30932474
DeepCCS	[M-2H]-	259.871	30932474
DeepCCS	[M+Na]+	235.295	30932474
AllCCS	[M+H]+	236.9	32859911
AllCCS	[M+H-H2O]+	235.4	32859911
AllCCS	[M+NH4]+	238.2	32859911
AllCCS	[M+Na]+	238.6	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	232.1	32859911
AllCCS	[M+HCOO]-	235.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin A	C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O	6226.4	Standard polar	33892256
Cavipetin A	C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O	3409.6	Standard non polar	33892256
Cavipetin A	C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O	3755.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin A,1TMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C	3867.3	Semi standard non polar	33892256
Cavipetin A,1TMS,isomer #2	C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O	3866.8	Semi standard non polar	33892256
Cavipetin A,2TMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C	3759.4	Semi standard non polar	33892256
Cavipetin A,1TBDMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	4075.5	Semi standard non polar	33892256
Cavipetin A,1TBDMS,isomer #2	C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O	4074.6	Semi standard non polar	33892256
Cavipetin A,2TBDMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	4173.4	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-7925220000-c6157f9f473cf79f52d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS (2 TMS) - 70eV, Positive	splash10-0a4r-1902613000-69d1ae602b2a37938961	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin A GC-MS ("Cavipetin A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 A 10V, Positive-QTOF	splash10-0hh9-0003940000-bb3a933c859a474ae7a4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Positive-QTOF	splash10-0ktr-2004900000-2e330c0ce9d5537e1596	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Positive-QTOF	splash10-052r-7298200000-7f2804ac9b00d2d07402	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 10V, Negative-QTOF	splash10-004r-1202970000-cf58aebb0f0525c0b865	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Negative-QTOF	splash10-004r-5902420000-f43727b247a2387bc4b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Negative-QTOF	splash10-004r-9802000000-89cce3735a75013d698b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 10V, Positive-QTOF	splash10-0udi-0129620000-e0d96de5e04696cadff1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Positive-QTOF	splash10-0002-0129100000-a7aa89aed0c8d75676be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Positive-QTOF	splash10-0a4l-0189000000-30585a092466dcb473cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 10V, Negative-QTOF	splash10-000i-2101910000-68ceff801e60ffdb1041	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 20V, Negative-QTOF	splash10-002r-9500100000-597b4ded5a93c041d945	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin A 40V, Negative-QTOF	splash10-004r-9600000000-be27137cc83c70458e6c	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

FDB002209

KNApSAcK ID

C00054223

Chemspider ID

30776826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14527061

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819311

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 A (HMDB0030363)

MOL for HMDB0030363 (Cavipetin A)

3D MOL for HMDB0030363 (Cavipetin A)

3D SDF for HMDB0030363 (Cavipetin A)

3D-SDF for HMDB0030363 (Cavipetin A)

PDB for HMDB0030363 (Cavipetin A)

3D PDB for HMDB0030363 (Cavipetin A)

SMILES for HMDB0030363 (Cavipetin A)

INCHI for HMDB0030363 (Cavipetin A)

Structure for HMDB0030363 (Cavipetin A)

3D Structure for HMDB0030363 (Cavipetin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra