Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:22 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030365

Secondary Accession Numbers

HMDB30365

Metabolite Identification

Common Name

Cavipetin D

Description

Cavipetin D 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 D.

Structure

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


  Mrv0541 02241220042D          

 30 29  0  0  0  0            999 V2000
   -7.8648    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -1.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
M  END

HMDB0030365
     RDKit          3D
Cavipetin D
 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.8358    2.2130   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7445    1.3312    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    0.4840    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    0.4369    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863   -0.9891    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -1.0562    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.7833    2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -1.3603   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -1.4368   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.4497   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.5164   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.4268   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.3713   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.5892    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.7323   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.3238   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.7178   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -0.6336    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.2060    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -0.4883    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.8244    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    1.4769    1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    1.4290    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    0.6111   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    2.6934    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    3.3401    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    4.5706    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853    2.6796   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    1.3885   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8124    0.4567    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    1.6505   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    2.8645   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082    2.9186   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7837   -0.1913    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    0.6804    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    1.1348    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -1.7241    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978   -1.1801   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.1895    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -1.6050    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -0.6562    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -1.5502   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -2.4553   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.3014    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -0.7028   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    0.5936   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.0880   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.0796   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    1.1259   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0274    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -1.6493    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -2.6689   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.2899   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.6335   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -3.3898    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -2.7517   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.1066   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.3808    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -1.1734    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.2565    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882   -0.4354   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584    0.5216   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5753    1.0159   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    3.2212    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4618    3.1373   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6298    2.4007    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4493    1.0657   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958   -0.4483    0.3486 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  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END


  Mrv0541 02241220042D          

 30 29  0  0  0  0            999 V2000
   -7.8648    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1499   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -1.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
M  END
> <DATABASE_ID>
HMDB0030365

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+

> <INCHI_KEY>
OYLSINCAGYDFBO-SDWHTVMGSA-N

> <FORMULA>
C25H38O5

> <MOLECULAR_WEIGHT>
418.5662

> <EXACT_MASS>
418.271924326

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.64393221293824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.793481305333334

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.64401733823155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.671904805008877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
126.03389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030365
     RDKit          3D
Cavipetin D
 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.8358    2.2130   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7445    1.3312    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    0.4840    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    0.4369    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863   -0.9891    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -1.0562    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.7833    2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -1.3603   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -1.4368   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.4497   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.5164   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.4268   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.3713   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.5892    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.7323   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.3238   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.7178   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -0.6336    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.2060    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -0.4883    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.8244    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    1.4769    1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    1.4290    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    0.6111   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    2.6934    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    3.3401    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    4.5706    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853    2.6796   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    1.3885   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8124    0.4567    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    1.6505   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    2.8645   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082    2.9186   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7837   -0.1913    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    0.6804    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    1.1348    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -1.7241    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978   -1.1801   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.1895    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -1.6050    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -0.6562    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -1.5502   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -2.4553   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.3014    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -0.7028   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    0.5936   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.0880   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.0796   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    1.1259   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0274    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -1.6493    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -2.6689   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.2899   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.6335   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -3.3898    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -2.7517   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.1066   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.3808    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -1.1734    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.2565    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882   -0.4354   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584    0.5216   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5753    1.0159   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    3.2212    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4618    3.1373   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6298    2.4007    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4493    1.0657   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958   -0.4483    0.3486 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  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -14.681   0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -13.346  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.012   0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.678  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.343   0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.009  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.674   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.340  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.006   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.672  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.337   0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.003  -0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.332   0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.666  -0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.000   0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.669   0.384   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.004  -0.384   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.012   1.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.674   1.927   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.337   1.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.000   1.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.338   0.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.675  -0.384   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.338   1.927   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.010   0.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.346  -0.384   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.681   0.400   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.346  -1.917   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.675  -1.927   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   23                                                       
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21   11                                                            
CONECT   22   15                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   26   30                                                  
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0030365
HETATM    1  C1  UNL     1      -7.836   2.213  -0.736  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.745   1.331   0.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.186   0.484   0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.707   0.437   1.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.286  -0.989   0.691  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.794  -1.056   0.852  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.204  -0.783   2.171  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.084  -1.360  -0.215  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.593  -1.437  -0.094  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.932  -0.450  -1.012  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.437  -0.516  -0.930  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.288   0.427  -1.821  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.142  -1.371  -0.138  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.538  -1.589   0.086  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.586  -0.732  -0.492  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.928  -1.324  -0.045  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.293  -2.718  -0.421  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.795  -0.634   0.675  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.107  -1.206   1.114  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.203  -0.488   0.638  1.00  0.00           O  
HETATM   21  C20 UNL     1       7.465   0.824   0.893  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.680   1.477   1.611  1.00  0.00           O  
HETATM   23  C21 UNL     1       8.674   1.429   0.307  1.00  0.00           C  
HETATM   24  C22 UNL     1       9.567   0.611  -0.534  1.00  0.00           C  
HETATM   25  C23 UNL     1       8.908   2.693   0.565  1.00  0.00           C  
HETATM   26  C24 UNL     1      10.081   3.340   0.016  1.00  0.00           C  
HETATM   27  O3  UNL     1      10.302   4.571   0.270  1.00  0.00           O  
HETATM   28  O4  UNL     1      10.985   2.680  -0.782  1.00  0.00           O  
HETATM   29  C25 UNL     1     -10.241   1.389  -0.140  1.00  0.00           C  
HETATM   30  O5  UNL     1     -10.812   0.457   0.707  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.113   1.650  -1.363  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.460   2.864  -1.381  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.308   2.919  -0.033  1.00  0.00           H  
HETATM   34  H4  UNL     1      -8.784  -0.191   1.493  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.402   0.680   2.088  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.191   1.135   0.383  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.738  -1.724   1.365  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.598  -1.180  -0.352  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.656   0.189   2.135  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.554  -1.605   2.537  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.017  -0.656   2.911  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.579  -1.550  -1.158  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.318  -2.455  -0.421  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.289  -1.301   0.968  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.212  -0.703  -2.050  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.260   0.594  -0.792  1.00  0.00           H  
HETATM   47  H17 UNL     1       0.997   1.088  -1.348  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.720  -0.080  -2.726  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.487   1.126  -2.276  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.549  -2.027   0.442  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.743  -1.649   1.223  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.849  -2.669  -0.197  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.616   0.290  -0.032  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.635  -0.634  -1.570  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.259  -3.390   0.458  1.00  0.00           H  
HETATM   56  H26 UNL     1       5.299  -2.752  -0.915  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.583  -3.107  -1.178  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.533   0.381   0.950  1.00  0.00           H  
HETATM   59  H29 UNL     1       6.076  -1.173   2.241  1.00  0.00           H  
HETATM   60  H30 UNL     1       6.215  -2.256   0.841  1.00  0.00           H  
HETATM   61  H31 UNL     1       9.188  -0.435  -0.629  1.00  0.00           H  
HETATM   62  H32 UNL     1      10.558   0.522  -0.069  1.00  0.00           H  
HETATM   63  H33 UNL     1       9.575   1.016  -1.552  1.00  0.00           H  
HETATM   64  H34 UNL     1       8.194   3.221   1.196  1.00  0.00           H  
HETATM   65  H35 UNL     1      11.462   3.137  -1.543  1.00  0.00           H  
HETATM   66  H36 UNL     1     -10.630   2.401   0.053  1.00  0.00           H  
HETATM   67  H37 UNL     1     -10.449   1.066  -1.182  1.00  0.00           H  
HETATM   68  H38 UNL     1     -10.596  -0.448   0.349  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   29
CONECT    3    4   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8    8
CONECT    7   39   40   41
CONECT    8    9   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   13   13
CONECT   12   47   48   49
CONECT   13   14   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   18   18
CONECT   17   55   56   57
CONECT   18   19   58
CONECT   19   20   59   60
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   25   25
CONECT   24   61   62   63
CONECT   25   26   64
CONECT   26   27   27   28
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   68
END

HMDB0030365
     RDKit          3D
Cavipetin D
 68 67  0  0  0  0  0  0  0  0999 V2000
   -7.8358    2.2130   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7445    1.3312    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    0.4840    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065    0.4369    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863   -0.9891    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -1.0562    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040   -0.7833    2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -1.3603   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -1.4368   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.4497   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.5164   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    0.4268   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -1.3713   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -1.5892    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.7323   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.3238   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.7178   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951   -0.6336    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   -1.2060    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033   -0.4883    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4652    0.8244    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    1.4769    1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    1.4290    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5672    0.6111   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077    2.6934    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    3.3401    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    4.5706    0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853    2.6796   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2412    1.3885   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8124    0.4567    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126    1.6505   -1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4601    2.8645   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3082    2.9186   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7837   -0.1913    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019    0.6804    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    1.1348    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7377   -1.7241    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978   -1.1801   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    0.1895    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -1.6050    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -0.6562    2.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -1.5502   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -2.4553   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -1.3014    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -0.7028   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    0.5936   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    1.0880   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -0.0796   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    1.1259   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -2.0274    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -1.6493    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -2.6689   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.2899   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354   -0.6335   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -3.3898    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -2.7517   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -3.1066   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.3808    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -1.1734    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -2.2565    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882   -0.4354   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584    0.5216   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5753    1.0159   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1935    3.2212    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4618    3.1373   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6298    2.4007    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4493    1.0657   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958   -0.4483    0.3486 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  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
  2 29  1  0
 29 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoate	HMDB

Chemical Formula

C₂₅H₃₈O₅

Average Molecular Weight

418.5662

Monoisotopic Molecular Weight

418.271924326

IUPAC Name

(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-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-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid

CAS Registry Number

128530-04-1

SMILES

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

InChI Identifier

InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+

InChI Key

OYLSINCAGYDFBO-SDWHTVMGSA-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
Branched fatty acid
Fatty acid ester
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030365)
Cell membrane (HMDB: HMDB0030365)

Cellular substructure

Extracellular (HMDB: HMDB0030365)
Membrane (HMDB: HMDB0030365)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030365)

Source

Endogenous

Endogenous (HMDB: HMDB0030365)

Plant

Plant (HMDB: HMDB0030365)

Animal

Animal (HMDB: HMDB0030365)

Exogenous

Food

Food (HMDB: HMDB0030365)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030365)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030365)

Cellular process

Cell signaling (HMDB: HMDB0030365)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030365)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030365)

Nutrient

Nutrient (HMDB: HMDB0030365)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030365)

Emulsifier (HMDB: HMDB0030365)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00069 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	0.0015 g/L	ALOGPS
logP	5.72	ALOGPS
logP	5.79	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	126.03 m³·mol⁻¹	ChemAxon
Polarizability	49.64 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]+	201.656	31661259
DarkChem	[M-H]-	196.274	31661259
DeepCCS	[M+H]+	216.512	30932474
DeepCCS	[M-H]-	214.154	30932474
DeepCCS	[M-2H]-	247.379	30932474
DeepCCS	[M+Na]+	222.608	30932474
AllCCS	[M+H]+	212.7	32859911
AllCCS	[M+H-H2O]+	210.5	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	208.1	32859911
AllCCS	[M+HCOO]-	210.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin D	C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O	4763.2	Standard polar	33892256
Cavipetin D	C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O	2937.6	Standard non polar	33892256
Cavipetin D	C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O	3177.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cavipetin D,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)CO[Si](C)(C)C	3153.0	Semi standard non polar	33892256
Cavipetin D,1TMS,isomer #2	C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O[Si](C)(C)C)CO	3085.6	Semi standard non polar	33892256
Cavipetin D,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)CO[Si](C)(C)C	3101.5	Semi standard non polar	33892256
Cavipetin D,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)CO[Si](C)(C)C(C)(C)C	3371.3	Semi standard non polar	33892256
Cavipetin D,1TBDMS,isomer #2	C/C(=C\CC/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)CO	3313.2	Semi standard non polar	33892256
Cavipetin D,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)CO[Si](C)(C)C(C)(C)C	3535.2	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-7950300000-7c4c4aca39d1bd579c10	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin D GC-MS (2 TMS) - 70eV, Positive	splash10-052s-0923120000-98c3e4de0633cd19750b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cavipetin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 10V, Positive-QTOF	splash10-0uxr-1157900000-312b1e6fb2409d6edf08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 20V, Positive-QTOF	splash10-059i-4389100000-2b604c29ba2d7a69e071	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 40V, Positive-QTOF	splash10-0076-8891000000-5c8ee44d5a69a9634be5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 10V, Negative-QTOF	splash10-014i-1229800000-47cfe777acbf28e5cdf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 20V, Negative-QTOF	splash10-004r-6915100000-64bab39308e56e71524a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 40V, Negative-QTOF	splash10-002r-9420000000-e3365597d3448d33eab3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 10V, Negative-QTOF	splash10-05mt-1009100000-fad5a6ff29183340ca48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 20V, Negative-QTOF	splash10-002r-9505000000-356cb04d17f64b0c3cab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 40V, Negative-QTOF	splash10-004r-9600000000-13b7c0745b12d7fea11f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 10V, Positive-QTOF	splash10-014r-0293700000-b0f475fe8aefbda71753	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 20V, Positive-QTOF	splash10-0kbr-2395000000-16bcc0dacc6b14faf2df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cavipetin D 40V, Positive-QTOF	splash10-052b-5910000000-8b4ee597c4953537d6b9	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

FDB002211

KNApSAcK ID

C00054225

Chemspider ID

30776828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14527064

PDB ID

Not Available

ChEBI ID

175353

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1819321

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 D (HMDB0030365)

MOL for HMDB0030365 (Cavipetin D)

3D MOL for HMDB0030365 (Cavipetin D)

3D SDF for HMDB0030365 (Cavipetin D)

3D-SDF for HMDB0030365 (Cavipetin D)

PDB for HMDB0030365 (Cavipetin D)

3D PDB for HMDB0030365 (Cavipetin D)

SMILES for HMDB0030365 (Cavipetin D)

INCHI for HMDB0030365 (Cavipetin D)

Structure for HMDB0030365 (Cavipetin D)

3D Structure for HMDB0030365 (Cavipetin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra