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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:13 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033181

Secondary Accession Numbers

HMDB33181

Metabolite Identification

Common Name

Camelliol A

Description

Camelliol A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Camelliol A.

Structure

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


  Mrv0541 05061306582D          

 31 33  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 24 22  2  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
M  END

HMDB0033181
     RDKit          3D
Camelliol A
 81 83  0  0  0  0  0  0  0  0999 V2000
    4.9076    2.8829    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.6480   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    1.6526    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483    0.4551    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   -0.4448   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -1.6557   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.7549   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -1.6965   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.4471    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    0.4862   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.4006   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.6567   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.6567    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.8725    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.4527   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.4290    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.8898   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    1.0425    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.9933    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    2.8506    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    2.1676    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    0.9144    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.2437    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -0.9747    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -1.2291    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   -0.9314   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -1.0284   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.1362   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -2.3131   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -0.7989   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    0.2961    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    3.7558    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    3.1620   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.7338    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    2.5065    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8640    0.7668   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5862   -1.2235   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4363   -0.7611    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.7374   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5205   -0.4460   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3669   -0.2888   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0177    1.0133   -0.3464 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
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 20 59  1  0
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 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
M  END


  Mrv0541 05061306582D          

 31 33  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 14 12  1  0  0  0  0
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 21  1  1  0  0  0  0
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 27 15  1  0  0  0  0
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 29  6  1  0  0  0  0
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 30  8  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033181

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+

> <INCHI_KEY>
HRQSDUTTZIHWJQ-UFFVCSGVSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.7823878943326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
8.066890056

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39842453918295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749291065613763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
137.37519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033181
     RDKit          3D
Camelliol A
 81 83  0  0  0  0  0  0  0  0999 V2000
    4.9076    2.8829    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.6480   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    1.6526    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483    0.4551    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   -0.4448   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -1.6557   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.7549   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -1.6965   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.4471    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    0.4862   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.4006   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.6567   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.6567    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.8725    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.4527   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.4290    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.8898   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    1.0425    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.9933    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    2.8506    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    2.1676    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    0.9144    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.2437    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -0.9747    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -1.2291    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   -0.9314   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -1.0284   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.1362   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -2.3131   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -0.7989   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    0.2961    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    3.7558    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    3.1620   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.7338    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    2.5065    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974   -0.1147    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.7668   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -0.0051   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565   -1.4884   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -1.8693   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -1.2235   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -2.6839   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -1.7933    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.3558    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.7611    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.7374   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.2618    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.4133   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.6757   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.4460   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.0637    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    0.0444    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.7836    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.2888   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.6666    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.2973   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    1.0367   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.6816    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    3.4368    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.2542    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    3.6114    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.8062    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    2.8092    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534    1.0730    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    0.6575    3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.6841    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -1.5723    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.2939    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -1.1172    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -2.2884    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9495    0.0897   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -1.6462   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    0.9708   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -0.2027   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.5769   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -3.1394   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.1321   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -2.5988   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.7954   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.6419   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.0133   -0.3464 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 10  2  1  0
 31 18  1  0
 31 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.860  -8.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850 -10.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   11                                                       
CONECT   10    9   21                                                       
CONECT   11    9   24                                                       
CONECT   12   14   21                                                       
CONECT   13   15   23                                                       
CONECT   14   12   25                                                       
CONECT   15   13   27                                                       
CONECT   16   17   22                                                       
CONECT   17   16   30                                                       
CONECT   18   19   28                                                       
CONECT   19   18   30                                                       
CONECT   20   26   28                                                       
CONECT   21    1   10   12                                                  
CONECT   22    2   16   24                                                  
CONECT   23    3   13   25                                                  
CONECT   24   11   22   26                                                  
CONECT   25   14   23   29                                                  
CONECT   26   20   24   30                                                  
CONECT   27   15   29   31                                                  
CONECT   28    4    5   18   20                                             
CONECT   29    6    7   25   27                                             
CONECT   30    8   17   19   26                                             
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0033181
HETATM    1  C1  UNL     1       4.908   2.883   0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.718   1.648  -0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.969   1.653   0.200  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.848   0.455   0.010  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.295  -0.445  -1.058  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.987  -1.656  -1.001  1.00  0.00           O  
HETATM    7  C6  UNL     1       5.813  -0.755  -0.796  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.402  -1.697  -1.921  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.723  -1.447   0.550  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.008   0.486  -0.849  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.673   0.401  -0.180  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.765  -0.657  -0.684  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.459  -0.657   0.067  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.375  -0.872   1.517  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.353  -0.453  -0.624  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.016  -0.429   0.010  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.676   0.890  -0.210  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.012   1.042   0.361  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.200   1.993   1.313  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.072   2.851   1.757  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.529   2.168   1.904  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.289   0.914   2.129  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.788  -0.244   1.326  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.748  -0.975   2.137  1.00  0.00           C  
HETATM   25  C24 UNL     1      -5.873  -1.229   0.965  1.00  0.00           C  
HETATM   26  C25 UNL     1      -6.504  -0.931  -0.375  1.00  0.00           C  
HETATM   27  C26 UNL     1      -5.525  -1.028  -1.516  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.799   0.136  -2.445  1.00  0.00           C  
HETATM   29  C28 UNL     1      -5.615  -2.313  -2.268  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.111  -0.799  -0.954  1.00  0.00           C  
HETATM   31  C30 UNL     1      -4.226   0.296   0.033  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.568   3.756   0.255  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.339   3.162  -0.883  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.245   2.734   0.906  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.439   2.506   0.675  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.897  -0.115   0.958  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.864   0.767  -0.250  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.403  -0.005  -2.049  1.00  0.00           H  
HETATM   39  H8  UNL     1       8.957  -1.488  -1.146  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.280  -1.869  -2.626  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.586  -1.223  -2.491  1.00  0.00           H  
HETATM   42  H11 UNL     1       5.069  -2.684  -1.526  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.763  -1.793   0.859  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.087  -2.356   0.531  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.436  -0.761   1.372  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.865   0.737  -1.940  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.770   0.262   0.934  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.154   1.413  -0.242  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.169  -1.676  -0.630  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.521  -0.446  -1.766  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.384  -1.064   1.961  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.958   0.044   1.994  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.761  -1.784   1.772  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.367  -0.289  -1.696  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.852  -0.667   1.081  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.540  -1.297  -0.421  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.739   1.037  -1.325  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.987   1.682   0.135  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.379   3.437   2.646  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.194   2.254   2.079  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.790   3.611   0.977  1.00  0.00           H  
HETATM   62  H31 UNL     1      -5.117   2.806   1.181  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.443   2.809   2.815  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.353   1.073   1.857  1.00  0.00           H  
HETATM   65  H34 UNL     1      -5.188   0.657   3.216  1.00  0.00           H  
HETATM   66  H35 UNL     1      -3.155  -1.684   1.511  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.209  -1.572   2.929  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.012  -0.294   2.611  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.674  -1.117   1.725  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.531  -2.288   1.032  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.949   0.090  -0.295  1.00  0.00           H  
HETATM   72  H41 UNL     1      -7.309  -1.646  -0.536  1.00  0.00           H  
HETATM   73  H42 UNL     1      -6.322   0.971  -1.933  1.00  0.00           H  
HETATM   74  H43 UNL     1      -6.374  -0.203  -3.352  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.853   0.577  -2.851  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.036  -3.139  -1.797  1.00  0.00           H  
HETATM   77  H46 UNL     1      -5.244  -2.132  -3.302  1.00  0.00           H  
HETATM   78  H47 UNL     1      -6.674  -2.599  -2.353  1.00  0.00           H  
HETATM   79  H48 UNL     1      -3.864  -1.795  -0.485  1.00  0.00           H  
HETATM   80  H49 UNL     1      -3.392  -0.642  -1.771  1.00  0.00           H  
HETATM   81  H50 UNL     1      -5.018   1.013  -0.346  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   10
CONECT    3    4   35
CONECT    4    5   36   37
CONECT    5    6    7   38
CONECT    6   39
CONECT    7    8    9   10
CONECT    8   40   41   42
CONECT    9   43   44   45
CONECT   10   11   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   15   15
CONECT   14   51   52   53
CONECT   15   16   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   19   31
CONECT   19   20   21
CONECT   20   59   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   25   31
CONECT   24   66   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   29   30
CONECT   28   73   74   75
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   81
END

HMDB0033181
     RDKit          3D
Camelliol A
 81 83  0  0  0  0  0  0  0  0999 V2000
    4.9076    2.8829    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.6480   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9689    1.6526    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8483    0.4551    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947   -0.4448   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870   -1.6557   -1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.7549   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018   -1.6965   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -1.4471    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    0.4862   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    0.4006   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -0.6567   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.6567    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.8725    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.4527   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.4290    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    0.8898   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    1.0425    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    1.9933    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    2.8506    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    2.1676    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    0.9144    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.2437    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -0.9747    2.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -1.2291    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5042   -0.9314   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -1.0284   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7993    0.1362   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -2.3131   -2.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -0.7989   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260    0.2961    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    3.7558    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    3.1620   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    2.7338    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    2.5065    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974   -0.1147    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.7668   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034   -0.0051   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565   -1.4884   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -1.8693   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862   -1.2235   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -2.6839   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633   -1.7933    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.3558    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.7611    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.7374   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.2618    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.4133   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.6757   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.4460   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.0637    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    0.0444    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -1.7836    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.2888   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.6666    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.2973   -0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    1.0367   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867    1.6816    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    3.4368    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.2542    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    3.6114    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172    2.8062    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4427    2.8092    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534    1.0730    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    0.6575    3.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -1.6841    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -1.5723    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.2939    2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -1.1172    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -2.2884    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9495    0.0897   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3085   -1.6462   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3219    0.9708   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -0.2027   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.5769   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -3.1394   -1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -2.1321   -3.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -2.5988   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.7954   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.6419   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    1.0133   -0.3464 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 10  2  1  0
 31 18  1  0
 31 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O

Average Molecular Weight

426.7174

Monoisotopic Molecular Weight

426.386166222

IUPAC Name

5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

Traditional Name

5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol

CAS Registry Number

220359-69-3

SMILES

C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12

InChI Identifier

InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+

InChI Key

HRQSDUTTZIHWJQ-UFFVCSGVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033181)

Source

Endogenous

Endogenous (HMDB: HMDB0033181)

Plant

Plant (HMDB: HMDB0033181)

Animal

Animal (HMDB: HMDB0033181)

Exogenous

Food

Food (HMDB: HMDB0033181)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0033181)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033181)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033181)

Lipid metabolism pathway (HMDB: HMDB0033181)

Cellular process

Cell signaling (HMDB: HMDB0033181)

Biochemical process

Lipid transport (HMDB: HMDB0033181)

Role

Biological role

Energy source (HMDB: HMDB0033181)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033181)

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	8.1e-07 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	0.00076 g/L	ALOGPS
logP	8.39	ALOGPS
logP	8.07	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.38 m³·mol⁻¹	ChemAxon
Polarizability	54.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	202.813	31661259
DarkChem	[M-H]-	197.478	31661259
DeepCCS	[M-2H]-	247.435	30932474
DeepCCS	[M+Na]+	222.663	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	220.0	32859911
AllCCS	[M+Na-2H]-	221.8	32859911
AllCCS	[M+HCOO]-	224.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelliol A	C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12	2660.8	Standard polar	33892256
Camelliol A	C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12	3184.8	Standard non polar	33892256
Camelliol A	C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12	3322.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camelliol A,1TMS,isomer #1	CC1=CCC(O[Si](C)(C)C)C(C)(C)C1CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12	3158.3	Semi standard non polar	33892256
Camelliol A,1TBDMS,isomer #1	CC1=CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC/C(C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12	3385.0	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 - Camelliol A GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-3496700000-57dbab4410855ceebdb6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol A GC-MS (1 TMS) - 70eV, Positive	splash10-001i-2070900000-ba85307979653d917a02	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol A 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 - Camelliol A 10V, Positive-QTOF	splash10-0a6r-0220900000-c6e872994530a06d4be3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 20V, Positive-QTOF	splash10-0pi9-0591100000-a9e6665ca1462f4a743a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 40V, Positive-QTOF	splash10-066s-2493000000-9bca5dfe2fcc62c07b43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 10V, Negative-QTOF	splash10-004i-0000900000-4c09c0a300c1cc3f6692	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 20V, Negative-QTOF	splash10-004i-0000900000-6199bb2fb09168c9c288	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 40V, Negative-QTOF	splash10-0a4i-1775900000-6f41b81ea93ef19a94ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 20V, Negative-QTOF	splash10-004i-0000900000-3ecfb3dd577b9a94f47f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 40V, Negative-QTOF	splash10-05fr-0090300000-72c71b0043b93ccf6bc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 10V, Positive-QTOF	splash10-004l-1566900000-fa7930ccf53ad2cc9d8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 20V, Positive-QTOF	splash10-000i-3629100000-85d347571ad181df6e35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol A 40V, Positive-QTOF	splash10-014j-9201000000-755c226c3bccde0fb20f	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

FDB011192

KNApSAcK ID

C00049363

Chemspider ID

35013555

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751386

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833661

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 Camelliol A (HMDB0033181)

MOL for HMDB0033181 (Camelliol A)

3D MOL for HMDB0033181 (Camelliol A)

3D SDF for HMDB0033181 (Camelliol A)

3D-SDF for HMDB0033181 (Camelliol A)

PDB for HMDB0033181 (Camelliol A)

3D PDB for HMDB0033181 (Camelliol A)

SMILES for HMDB0033181 (Camelliol A)

INCHI for HMDB0033181 (Camelliol A)

Structure for HMDB0033181 (Camelliol A)

3D Structure for HMDB0033181 (Camelliol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra