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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:23 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033195

Secondary Accession Numbers

HMDB33195

Metabolite Identification

Common Name

Camelliol C

Description

Camelliol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Camelliol C.

Structure

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


  Mrv1652309042000372D          

 34 34  0  0  0  0            999 V2000
    0.7145   -3.7125    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    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
   -2.1434   -1.2375    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.0000   -4.1250    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
   -2.8579   -4.1250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  2  0  0  0  0
 24  3  1  0  0  0  0
 24 14  2  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26  5  1  0  0  0  0
 26 15  2  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END

HMDB0033195
     RDKit          3D
Camelliol C
 81 81  0  0  0  0  0  0  0  0999 V2000
    8.2088    0.1473   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.1962   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -1.9331   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.7319    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.0487    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.8471    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -2.0717   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.8672   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.6569   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.8980   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.4808   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    1.2018    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.4625    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6292   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.3529    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.5738    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.2776    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.7375    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    3.4279    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5809   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8603   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.4665   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0881    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.7244    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.7791    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0066   -1.2653   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5521   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4648   -2.1741   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -1.2616   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4575   -2.2612   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6576    1.0509   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.5569    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.1790    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.8701    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END


  Mrv1652309042000372D          

 34 34  0  0  0  0            999 V2000
    0.7145   -3.7125    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
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 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033195

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC\C([H])=C(\C)CCC1C(C)=CCC(O)C1(C)C)=C(\C)CC\C([H])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18-,26-15-

> <INCHI_KEY>
CIDHBCQEXDUWEB-IVWMLIKNSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73756704968132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
8.830982950666666

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39842453918295

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749291065613763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
143.3028

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033195
     RDKit          3D
Camelliol C
 81 81  0  0  0  0  0  0  0  0999 V2000
    8.2088    0.1473   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.1962   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -1.9331   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.7319    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.0487    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.8471    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -2.0717   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.8672   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.6569   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.8980   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.4808   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    1.2018    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.4625    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6292   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.3529    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.5738    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.2776    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.7375    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    3.4279    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5809   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8603   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.4665   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0881    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.7244    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.7791    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.5012    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2653   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5521   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -0.5913   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.1432   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745   -1.7166   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    0.4040   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    0.1460   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    0.8905   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.1741   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -1.2616   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   -2.8637   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -2.7105    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.7911    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -0.0553    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.8875    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4293    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -2.2612   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -3.6190   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -3.4497   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.9010   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4236   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.8838    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.3428   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.0509   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.5569    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.1790    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.8701    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    1.4247   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    2.5756    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.3074    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    0.6430    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2342   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.4497    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.7723    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.7698    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    4.3470    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.6631   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    2.3375   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.4761   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    1.9806   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3520   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.0730    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    1.7132    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.8572    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.0067    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -2.5839    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.2244    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -0.8053   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -3.1808   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    0.3453   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.0334   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    0.5706   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693   -2.2861   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -1.2941   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -2.4183   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -2.667  -3.080   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.668   2.310   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.002  -7.700   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   30                                                            
CONECT    8   30                                                            
CONECT    9   10   14                                                       
CONECT   10    9   15                                                       
CONECT   11   13   16                                                       
CONECT   12   17   18                                                       
CONECT   13   11   23                                                       
CONECT   14    9   24   32                                                  
CONECT   15   10   26   33                                                  
CONECT   16   11   25                                                       
CONECT   17   12   24                                                       
CONECT   18   12   25   34                                                  
CONECT   19   21   26                                                       
CONECT   20   22   27                                                       
CONECT   21   19   28                                                       
CONECT   22   20   29                                                       
CONECT   23    1    2   13                                                  
CONECT   24    3   14   17                                                  
CONECT   25    4   16   18                                                  
CONECT   26    5   15   19                                                  
CONECT   27    6   20   28                                                  
CONECT   28   21   27   30                                                  
CONECT   29   22   30   31                                                  
CONECT   30    7    8   28   29                                             
CONECT   31   29                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0033195
HETATM    1  C1  UNL     1       8.209   0.147  -1.006  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.598  -1.196  -0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.726  -1.933  -1.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.924  -1.732   0.496  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.792  -1.049   1.139  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.542  -1.847   1.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.091  -2.072  -0.330  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.952  -2.867  -1.271  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.933  -1.657  -0.849  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.961  -0.898  -0.044  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.724   0.481  -0.640  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.740   1.202   0.204  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.032   1.463   1.616  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.577   1.629  -0.285  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.415   2.353   0.555  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.741   1.574   0.598  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.739   2.278   1.426  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.912   2.738   1.028  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.754   3.428   2.078  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.357   2.581  -0.352  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.590   1.860  -0.635  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.839   0.467  -0.297  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.775   0.088   1.132  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.751   0.724   2.093  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.939  -0.779   1.644  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.937  -1.501   0.835  1.00  0.00           C  
HETATM   27  C27 UNL     1      -4.007  -1.265  -0.629  1.00  0.00           C  
HETATM   28  O1  UNL     1      -3.964  -2.552  -1.237  1.00  0.00           O  
HETATM   29  C28 UNL     1      -5.226  -0.591  -1.144  1.00  0.00           C  
HETATM   30  C29 UNL     1      -4.967  -0.143  -2.565  1.00  0.00           C  
HETATM   31  C30 UNL     1      -6.275  -1.717  -1.279  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.820   0.404  -1.917  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.144   0.146  -1.355  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.389   0.891  -0.211  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.465  -2.174  -2.149  1.00  0.00           H  
HETATM   36  H5  UNL     1      10.618  -1.262  -1.142  1.00  0.00           H  
HETATM   37  H6  UNL     1       9.945  -2.864  -0.580  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.220  -2.710   0.872  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.023  -0.791   2.220  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.655  -0.055   0.615  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.751  -2.887   1.476  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.791  -1.429   1.741  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.458  -2.261  -2.017  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.315  -3.619  -1.816  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.654  -3.450  -0.689  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.719  -1.901  -1.914  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.957  -1.424  -0.182  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.116  -0.884   1.021  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.304   0.343  -1.642  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.658   1.051  -0.720  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.970   2.557   1.791  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.082   1.179   1.828  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.409   0.870   2.317  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.385   1.425  -1.332  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.052   2.576   1.555  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.640   3.307   0.031  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.454   0.643   1.177  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.046   1.234  -0.373  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.500   2.450   2.504  1.00  0.00           H  
HETATM   60  H29 UNL     1      -5.702   3.772   1.674  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.828   2.770   2.967  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.211   4.347   2.448  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.586   3.663  -0.679  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.514   2.337  -1.022  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.445   2.476  -0.200  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.791   1.981  -1.748  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.971   0.352  -0.509  1.00  0.00           H  
HETATM   68  H37 UNL     1      -7.657   0.073   2.154  1.00  0.00           H  
HETATM   69  H38 UNL     1      -7.060   1.713   1.712  1.00  0.00           H  
HETATM   70  H39 UNL     1      -6.271   0.857   3.070  1.00  0.00           H  
HETATM   71  H40 UNL     1      -4.951  -1.007   2.709  1.00  0.00           H  
HETATM   72  H41 UNL     1      -4.043  -2.584   1.110  1.00  0.00           H  
HETATM   73  H42 UNL     1      -2.932  -1.224   1.255  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.055  -0.805  -0.956  1.00  0.00           H  
HETATM   75  H44 UNL     1      -4.538  -3.181  -0.732  1.00  0.00           H  
HETATM   76  H45 UNL     1      -5.850   0.345  -3.030  1.00  0.00           H  
HETATM   77  H46 UNL     1      -4.743  -1.033  -3.191  1.00  0.00           H  
HETATM   78  H47 UNL     1      -4.132   0.571  -2.650  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.369  -2.286  -0.346  1.00  0.00           H  
HETATM   80  H49 UNL     1      -7.219  -1.294  -1.659  1.00  0.00           H  
HETATM   81  H50 UNL     1      -5.900  -2.418  -2.068  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   14
CONECT   13   51   52   53
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   18   59
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   29   67
CONECT   23   24   25   25
CONECT   24   68   69   70
CONECT   25   26   71
CONECT   26   27   72   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   31
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0033195
     RDKit          3D
Camelliol C
 81 81  0  0  0  0  0  0  0  0999 V2000
    8.2088    0.1473   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.1962   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -1.9331   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -1.7319    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -1.0487    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -1.8471    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913   -2.0717   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.8672   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.6569   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.8980   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238    0.4808   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    1.2018    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.4625    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    1.6292   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    2.3529    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    1.5738    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    2.2776    1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    2.7375    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    3.4279    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572    2.5809   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8603   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.4665   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    0.0881    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    0.7244    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -0.7791    1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -1.5012    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2653   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -2.5521   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -0.5913   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -0.1432   -2.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745   -1.7166   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196    0.4040   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    0.1460   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    0.8905   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -2.1741   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6177   -1.2616   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454   -2.8637   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -2.7105    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.7911    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -0.0553    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -2.8875    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.4293    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   -2.2612   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146   -3.6190   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -3.4497   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.9010   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.4236   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.8838    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.3428   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.0509   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    2.5569    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.1790    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.8701    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    1.4247   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    2.5756    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    3.3074    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    0.6430    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2342   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.4497    2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    3.7723    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    2.7698    2.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    4.3470    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    3.6631   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140    2.3375   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4452    2.4761   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    1.9806   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9714    0.3520   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    0.0730    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    1.7132    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713    0.8572    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.0067    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -2.5839    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -1.2244    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -0.8053   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -3.1808   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499    0.3453   -3.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426   -1.0334   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320    0.5706   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693   -2.2861   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -1.2941   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8996   -2.4183   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 29 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 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

4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

Traditional Name

4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol

CAS Registry Number

220359-76-2

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CCC1C(C)=CCC(O)C1(C)C

InChI Identifier

InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18-,26-15-

InChI Key

CIDHBCQEXDUWEB-IVWMLIKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033195)

Source

Endogenous

Endogenous (HMDB: HMDB0033195)

Plant

Plant (HMDB: HMDB0033195)

Animal

Animal (HMDB: HMDB0033195)

Exogenous

Food

Food (HMDB: HMDB0033195)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0033195)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033195)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033195)
Triterpenoid Biosynthesis (PathBank: SMP0121207)

Lipid metabolism pathway (HMDB: HMDB0033195)

Cellular process

Cell signaling (HMDB: HMDB0033195)

Biochemical process

Lipid transport (HMDB: HMDB0033195)

Role

Biological role

Energy source (HMDB: HMDB0033195)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033195)

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	1.6e-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	7.99	ALOGPS
logP	8.83	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	12	ChemAxon
Refractivity	143.3 m³·mol⁻¹	ChemAxon
Polarizability	54.74 Å³	ChemAxon
Number of Rings	1	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]+	205.566	31661259
DarkChem	[M-H]-	199.75	31661259
DeepCCS	[M+H]+	217.271	30932474
DeepCCS	[M-H]-	214.913	30932474
DeepCCS	[M-2H]-	248.878	30932474
DeepCCS	[M+Na]+	224.106	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	217.7	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.2	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	217.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.06 minutes	32390414
Predicted by Siyang on May 30, 2022	27.5346 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4265.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	714.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	329.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	318.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1072.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1089.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2336.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	908.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1562.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	855.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	545.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	246.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	745.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camelliol C	CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CCC1C(C)=CCC(O)C1(C)C	3267.7	Standard polar	33892256
Camelliol C	CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CCC1C(C)=CCC(O)C1(C)C	3007.2	Standard non polar	33892256
Camelliol C	CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CCC1C(C)=CCC(O)C1(C)C	3156.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camelliol C,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C=C(/C)CCC1C(C)=CCC(O[Si](C)(C)C)C1(C)C	3076.7	Semi standard non polar	33892256
Camelliol C,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C=C(/C)CCC1C(C)=CCC(O[Si](C)(C)C(C)(C)C)C1(C)C	3319.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rl-5975400000-25ccb93a1be637a6a4fb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol C GC-MS (1 TMS) - 70eV, Positive	splash10-001i-4391600000-f49e9593cfb03f5e6e0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camelliol C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 10V, Positive-QTOF	splash10-0a6r-0322900000-c96003e3dbd7c6970ac1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 20V, Positive-QTOF	splash10-0fk9-0961100000-1d7e16c579994b99eb04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 40V, Positive-QTOF	splash10-0v01-5492000000-0c5e01784f454361e392	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 10V, Negative-QTOF	splash10-004i-0000900000-330f4223fdbfd96b37af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 20V, Negative-QTOF	splash10-004i-0000900000-b070e5970d9426507fe8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 40V, Negative-QTOF	splash10-0a4i-2954600000-9911b3a65af2a74c61c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 10V, Negative-QTOF	splash10-004i-0000900000-590c9e4adfdd12b64d93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 20V, Negative-QTOF	splash10-004i-0201900000-54e2e93b560ce304586d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 40V, Negative-QTOF	splash10-000i-2359300000-675cbaaa70d11e91547a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 10V, Positive-QTOF	splash10-003r-2951400000-9f2fe5adeff972cced39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 20V, Positive-QTOF	splash10-0a5a-5901000000-cf3ac5932a5e60192817	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camelliol C 40V, Positive-QTOF	splash10-0a5c-8911000000-096305b26ed959fea878	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

FDB011207

KNApSAcK ID

C00045251

Chemspider ID

35013558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833721

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 C (HMDB0033195)

MOL for HMDB0033195 (Camelliol C)

3D MOL for HMDB0033195 (Camelliol C)

3D SDF for HMDB0033195 (Camelliol C)

3D-SDF for HMDB0033195 (Camelliol C)

PDB for HMDB0033195 (Camelliol C)

3D PDB for HMDB0033195 (Camelliol C)

SMILES for HMDB0033195 (Camelliol C)

INCHI for HMDB0033195 (Camelliol C)

Structure for HMDB0033195 (Camelliol C)

3D Structure for HMDB0033195 (Camelliol C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra