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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

HMDB0030362

Secondary Accession Numbers

HMDB30362

Metabolite Identification

Common Name

Cavipetin B

Description

Cavipetin B 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 B.

Structure

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


  Mrv0541 02241217032D          

 36 35  0  0  0  0            999 V2000
   -6.0755    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7869   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2165   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0755   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9373    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5065   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    1.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2213    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9389   -1.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 19  1  0  0  0  0
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  7 20  1  0  0  0  0
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 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END

HMDB0030362
     RDKit          3D
Cavipetin B
 74 73  0  0  0  0  0  0  0  0999 V2000
   -2.3542   -2.4832   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2931    1.3504    3.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0980   -2.8078   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 74  1  0
M  END


  Mrv0541 02241217032D          

 36 35  0  0  0  0            999 V2000
   -6.0755    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030362

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+

> <INCHI_KEY>
AHOSPPOAEYRVLQ-WQNLBOQCSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.5965

> <EXACT_MASS>
502.256668192

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91573139526555

> <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-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
6.254820942666667

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8925050225024975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290445031206335

> <JCHEM_PKA_STRONGEST_BASIC>
-6.543760734989141

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
142.79160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030362
     RDKit          3D
Cavipetin B
 74 73  0  0  0  0  0  0  0  0999 V2000
   -2.3542   -2.4832   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -1.7269   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -1.2054    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.3144    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    0.0454    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -0.1891    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -1.0675    3.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.3073    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117    0.0144    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029    1.2359    3.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2931    1.3504    3.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519    0.3187    3.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8253    2.6649    4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1715    3.7934    3.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6665    5.0920    4.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0031    6.1159    4.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8648    5.2437    4.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.5250   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.8448   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -2.5312   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -2.8078   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.4439    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -2.4567   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -1.4546   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -1.0428   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    0.2446   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.1782   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    0.7648   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    1.3056   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    1.9099   -3.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    1.9927   -2.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    2.4530   -4.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    2.4135   -5.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    2.9906   -6.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305    3.5464   -7.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    2.9444   -7.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -3.0627   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.8363   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -3.2221   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -0.6591    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.7768    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.9182    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.6898    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.4976    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -1.2741    4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198   -0.4862    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -1.9965    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    0.9362    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627   -0.4076    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -0.7365    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7523    2.7339    4.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342    3.7029    3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0274    4.5371    5.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.1165   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.7929   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -3.4467   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.4617    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -2.0577   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -3.3459    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.9016    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -4.5056    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.9988   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -3.4015   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.9018    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.5869   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -1.7358   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    0.8313   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    1.3594    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187    2.1492   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.0413   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    1.6490   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557    2.9281   -5.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    1.9499   -5.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    2.8742   -7.1818 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  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 32 72  1  0
 33 73  1  0
 36 74  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     -11.341   0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.007  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.673   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.338  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.004   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.670  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.336   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.336  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.670   0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.004  -0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.338   0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.673  -0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.007   0.384   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.341  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.673   1.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.336   1.927   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.001   1.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.338   1.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.675  -0.389   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.012   0.379   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.672  -1.932   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -15.346  -0.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.683   0.374   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -18.017  -0.400   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -16.686   1.917   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.675   0.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.012  -0.379   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.673   1.932   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.346   0.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.683  -0.374   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.017   0.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.686  -1.917   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
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   30                                                       
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23    1   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   18   31   32                                                  
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0030362
HETATM    1  C1  UNL     1      -2.354  -2.483  -1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.437  -1.727  -0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.780  -1.205   0.933  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.124  -1.314   1.490  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.708   0.045   1.855  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.053  -0.189   2.429  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.162  -1.068   3.642  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.188   0.307   1.966  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.512   0.014   2.618  1.00  0.00           C  
HETATM   10  O1  UNL     1      -8.103   1.236   3.051  1.00  0.00           O  
HETATM   11  C10 UNL     1      -9.293   1.350   3.708  1.00  0.00           C  
HETATM   12  O2  UNL     1      -9.952   0.319   3.963  1.00  0.00           O  
HETATM   13  C11 UNL     1      -9.825   2.665   4.131  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.171   3.793   3.884  1.00  0.00           C  
HETATM   15  C13 UNL     1      -9.667   5.092   4.286  1.00  0.00           C  
HETATM   16  O3  UNL     1      -9.003   6.116   4.017  1.00  0.00           O  
HETATM   17  O4  UNL     1     -10.865   5.244   4.965  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.034  -1.525  -0.716  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.659  -2.845  -0.857  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.052  -2.531  -1.329  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.098  -2.808  -0.597  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.915  -3.444   0.728  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.453  -2.457  -1.136  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.132  -1.455  -0.214  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.464  -1.043  -0.661  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.672   0.245  -0.985  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.496   1.178  -0.861  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.988   0.765  -1.436  1.00  0.00           C  
HETATM   29  O5  UNL     1       7.809   1.306  -2.755  1.00  0.00           O  
HETATM   30  C25 UNL     1       8.807   1.910  -3.467  1.00  0.00           C  
HETATM   31  O6  UNL     1       9.941   1.993  -2.918  1.00  0.00           O  
HETATM   32  C26 UNL     1       8.625   2.453  -4.807  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.488   2.414  -5.482  1.00  0.00           C  
HETATM   34  C28 UNL     1       7.411   2.991  -6.820  1.00  0.00           C  
HETATM   35  O7  UNL     1       8.430   3.546  -7.354  1.00  0.00           O  
HETATM   36  O8  UNL     1       6.244   2.944  -7.527  1.00  0.00           O  
HETATM   37  H1  UNL     1      -3.119  -3.063  -0.533  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.883  -1.836  -1.817  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.807  -3.222  -1.736  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.002  -0.659   1.500  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.813  -1.777   0.779  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.138  -1.918   2.442  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.796   0.690   0.961  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.066   0.498   2.633  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.159  -1.274   4.086  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.720  -0.486   4.403  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.686  -1.996   3.421  1.00  0.00           H  
HETATM   48  H12 UNL     1      -6.165   0.936   1.103  1.00  0.00           H  
HETATM   49  H13 UNL     1      -8.163  -0.408   1.827  1.00  0.00           H  
HETATM   50  H14 UNL     1      -7.410  -0.737   3.389  1.00  0.00           H  
HETATM   51  H15 UNL     1     -10.752   2.734   4.649  1.00  0.00           H  
HETATM   52  H16 UNL     1      -8.234   3.703   3.362  1.00  0.00           H  
HETATM   53  H17 UNL     1     -11.027   4.537   5.704  1.00  0.00           H  
HETATM   54  H18 UNL     1      -0.117  -1.116  -1.768  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.517  -0.793  -0.125  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.205  -3.447  -1.689  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.658  -3.462   0.050  1.00  0.00           H  
HETATM   58  H22 UNL     1       2.208  -2.058  -2.307  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.832  -3.346   1.332  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.130  -2.902   1.305  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.616  -4.506   0.583  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.375  -1.999  -2.140  1.00  0.00           H  
HETATM   63  H27 UNL     1       5.013  -3.402  -1.236  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.158  -1.902   0.825  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.457  -0.587  -0.119  1.00  0.00           H  
HETATM   66  H30 UNL     1       7.306  -1.736  -0.746  1.00  0.00           H  
HETATM   67  H31 UNL     1       4.681   0.831  -1.532  1.00  0.00           H  
HETATM   68  H32 UNL     1       5.206   1.359   0.176  1.00  0.00           H  
HETATM   69  H33 UNL     1       5.819   2.149  -1.286  1.00  0.00           H  
HETATM   70  H34 UNL     1       8.746  -0.041  -1.409  1.00  0.00           H  
HETATM   71  H35 UNL     1       8.258   1.649  -0.808  1.00  0.00           H  
HETATM   72  H36 UNL     1       9.456   2.928  -5.319  1.00  0.00           H  
HETATM   73  H37 UNL     1       6.640   1.950  -5.013  1.00  0.00           H  
HETATM   74  H38 UNL     1       5.323   2.874  -7.182  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   18
CONECT    3    4   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7    8    8
CONECT    7   45   46   47
CONECT    8    9   48
CONECT    9   10   49   50
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   51
CONECT   14   15   52
CONECT   15   16   16   17
CONECT   17   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   21   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   62   63
CONECT   24   25   64   65
CONECT   25   26   26   66
CONECT   26   27   28
CONECT   27   67   68   69
CONECT   28   29   70   71
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33   72
CONECT   33   34   73
CONECT   34   35   35   36
CONECT   36   74
END

HMDB0030362
     RDKit          3D
Cavipetin B
 74 73  0  0  0  0  0  0  0  0999 V2000
   -2.3542   -2.4832   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -1.7269   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -1.2054    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -1.3144    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    0.0454    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -0.1891    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -1.0675    3.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885    0.3073    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5117    0.0144    2.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1029    1.2359    3.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2931    1.3504    3.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519    0.3187    3.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8253    2.6649    4.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1715    3.7934    3.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6665    5.0920    4.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0031    6.1159    4.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8648    5.2437    4.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -1.5250   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.8448   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -2.5312   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -2.8078   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -3.4439    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -2.4567   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321   -1.4546   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644   -1.0428   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6719    0.2446   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    1.1782   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    0.7648   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092    1.3056   -2.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073    1.9099   -3.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405    1.9927   -2.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    2.4530   -4.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880    2.4135   -5.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4113    2.9906   -6.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305    3.5464   -7.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    2.9444   -7.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -3.0627   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.8363   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -3.2221   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -0.6591    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -1.7768    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.9182    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.6898    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.4976    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593   -1.2741    4.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198   -0.4862    4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -1.9965    3.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    0.9362    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627   -0.4076    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -0.7365    3.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7523    2.7339    4.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342    3.7029    3.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0274    4.5371    5.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -1.1165   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -0.7929   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -3.4467   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -3.4617    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -2.0577   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -3.3459    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -2.9016    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -4.5056    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.9988   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133   -3.4015   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -1.9018    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.5869   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -1.7358   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    0.8313   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    1.3594    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187    2.1492   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.0413   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    1.6490   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557    2.9281   -5.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400    1.9499   -5.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    2.8742   -7.1818 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  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 32 72  1  0
 33 73  1  0
 36 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dehydrodivanillyl alcohol	HMDB
(2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoate	Generator
Cavipetin b	MeSH

Chemical Formula

C₂₈H₃₈O₈

Average Molecular Weight

502.5965

Monoisotopic Molecular Weight

502.256668192

IUPAC Name

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

Traditional Name

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

CAS Registry Number

128530-03-0

SMILES

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

InChI Identifier

InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+

InChI Key

AHOSPPOAEYRVLQ-WQNLBOQCSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030362)

Source

Endogenous

Endogenous (HMDB: HMDB0030362)

Plant

Plant (HMDB: HMDB0030362)

Animal

Animal (HMDB: HMDB0030362)

Exogenous

Food

Food (HMDB: HMDB0030362)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0030362)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030362)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030362)

Lipid metabolism pathway (HMDB: HMDB0030362)

Cellular process

Cell signaling (HMDB: HMDB0030362)

Biochemical process

Lipid transport (HMDB: HMDB0030362)

Role

Biological role

Energy source (HMDB: HMDB0030362)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030362)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	86 - 87 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.7e-05 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	0.00042 g/L	ALOGPS
logP	5.95	ALOGPS
logP	6.25	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-6.5	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	142.79 m³·mol⁻¹	ChemAxon
Polarizability	55.92 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]+	223.886	31661259
DarkChem	[M-H]-	217.028	31661259
DeepCCS	[M+H]+	223.519	30932474
DeepCCS	[M-H]-	221.123	30932474
DeepCCS	[M-2H]-	254.006	30932474
DeepCCS	[M+Na]+	229.431	30932474
AllCCS	[M+H]+	230.2	32859911
AllCCS	[M+H-H2O]+	228.5	32859911
AllCCS	[M+NH4]+	231.7	32859911
AllCCS	[M+Na]+	232.1	32859911
AllCCS	[M-H]-	221.0	32859911
AllCCS	[M+Na-2H]-	223.8	32859911
AllCCS	[M+HCOO]-	227.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.56 minutes	32390414
Predicted by Siyang on May 30, 2022	21.1079 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3896.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	124.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	816.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	962.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1832.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	767.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1702.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	599.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	196.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	409.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin B	C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O	6724.6	Standard polar	33892256
Cavipetin B	C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O	3415.0	Standard non polar	33892256
Cavipetin B	C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O	3840.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin B,1TMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C	3862.1	Semi standard non polar	33892256
Cavipetin B,1TMS,isomer #2	C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O	3860.9	Semi standard non polar	33892256
Cavipetin B,2TMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O[Si](C)(C)C)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C	3704.5	Semi standard non polar	33892256
Cavipetin B,1TBDMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/C=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)COC(=O)/C=C/C(=O)O[Si](C)(C)C(C)(C)C	4086.8	Semi standard non polar	33892256
Cavipetin B,1TBDMS,isomer #2	C/C(=C\CC/C(C)=C/COC(=O)/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(=O)O	4087.4	Semi standard non polar	33892256
Cavipetin B,2TBDMS,isomer #1	C/C(=C\CC/C(C)=C/COC(=O)/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(=O)O[Si](C)(C)C(C)(C)C	4168.6	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9236100000-ee7ed2f8cc82a6504ed4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin B GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1829725000-311e49e858c0427204cb	2017-10-06	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 B 10V, Positive-QTOF	splash10-00kr-2007920000-4dfc48846e35f932a424	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Positive-QTOF	splash10-0072-5029500000-169ef411ab8a84997210	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Positive-QTOF	splash10-0002-6569000000-f14e408545ce97066179	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 10V, Negative-QTOF	splash10-0udj-9302570000-005af6624c8bbadfa088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Negative-QTOF	splash10-014j-9602300000-39fa6f6fe074b88e5b9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Negative-QTOF	splash10-014j-9301100000-ec785cb44d708c97a5e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 10V, Positive-QTOF	splash10-000i-0039100000-c7367f1511accbfb70b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Positive-QTOF	splash10-000i-0097000000-a5654527564c3531f0c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Positive-QTOF	splash10-017j-1279000000-90144ccbb4479461d391	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 10V, Negative-QTOF	splash10-0i6r-4903410000-bc5595b7c3e566ce6aa7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 20V, Negative-QTOF	splash10-00xr-9301200000-ec5225864cb1928d3bad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin B 40V, Negative-QTOF	splash10-00xr-9402000000-18d6fa99c9a1589f07d7	2021-09-22	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

FDB002208

KNApSAcK ID

C00043363

Chemspider ID

9412441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11237396

PDB ID

Not Available

ChEBI ID

176186

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819301

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 B (HMDB0030362)

MOL for HMDB0030362 (Cavipetin B)

3D MOL for HMDB0030362 (Cavipetin B)

3D SDF for HMDB0030362 (Cavipetin B)

3D-SDF for HMDB0030362 (Cavipetin B)

PDB for HMDB0030362 (Cavipetin B)

3D PDB for HMDB0030362 (Cavipetin B)

SMILES for HMDB0030362 (Cavipetin B)

INCHI for HMDB0030362 (Cavipetin B)

Structure for HMDB0030362 (Cavipetin B)

3D Structure for HMDB0030362 (Cavipetin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra