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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:31 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035969

Secondary Accession Numbers

HMDB35969

Metabolite Identification

Common Name

Cycloartanol

Description

Cycloartanol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Thus, cycloartanol is considered to be a sterol. Based on a literature review a significant number of articles have been published on Cycloartanol.

Structure

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


  Mrv0541 02241212342D          

 33 37  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2227   -1.7168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5083   -1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5083   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7938   -1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.4793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0793    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649    0.7582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3649   -0.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0640   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -1.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7785    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793    0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  1  0  0  0
  5 32  1  6  0  0  0
 10 33  1  1  0  0  0
 13 22  1  1  0  0  0
M  END

HMDB0035969
     RDKit          3D
Cycloartanol
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8733   -0.7246   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.2762    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -0.2949    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.2486    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.3517   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.0889   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.6153   -0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2514    1.9407   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0622   -1.4645   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.6792    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.6126   -0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5069   -1.0827   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.2017    0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3454   -1.4197    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.9282    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057    0.2151   -1.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5424    0.5629   -0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    1.3928   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.2699   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.7594   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0876    1.6797    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.8691   -0.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2289    1.6181   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.6674   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.5413   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1350    0.9716    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.4248   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4936    0.7409    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623   -1.2799    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.4929    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   -0.2004    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6510    0.9157    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.2937   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.7087   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6949   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.2435   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.2604   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2900   -2.1868   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4353   -1.3109    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END


  Mrv0541 02241212342D          

 33 37  0  0  0  0            999 V2000
   -3.2227   -0.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  4 30  1  1  0  0  0
 15 31  1  6  0  0  0
  7 19  1  1  0  0  0
  5 32  1  6  0  0  0
 10 33  1  1  0  0  0
 13 22  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0035969

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
YABASAWVVRQMEU-YBXTVTTCSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.847835821885525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
7.953241860666667

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321267

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.18319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035969
     RDKit          3D
Cycloartanol
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8733   -0.7246   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.2762    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -0.2949    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.2486    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.3517   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.0889   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.6153   -0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2514    1.9407   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.1033   -0.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0622   -1.4645   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.6792    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.6126   -0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5069   -1.0827   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.2017    0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1583   -1.4310    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -1.1707    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.4853    0.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6517   -0.1790    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454   -1.4197    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.9282    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057    0.2151   -1.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5424    0.5629   -0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    1.3928   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.2699   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.7594   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0876    1.6797    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.8691   -0.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2289    1.6181   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.6674   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.5413   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1350    0.9716    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.4248   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   -1.8124   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -0.1204    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936    0.7409    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623   -1.2799    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.4929    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   -0.2004    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -2.2409    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -0.9369    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -1.5943   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -2.2494   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -0.2842   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.6087   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.9157    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.2937   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.7087   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6949   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.2435   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.2604   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.5474    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -2.6682    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.7005    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.0428   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.6007   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.1868   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.1887    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.9586    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.1191    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.6374    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -2.1561    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -1.2129   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   -2.2948    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836   -1.5366    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353   -1.3109    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    1.9234    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663    1.0069    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    0.6899    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727   -0.6799   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    0.0613   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.4647   -2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562    2.3288   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    2.2750   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    0.6307   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    1.4037    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.7847    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.2791   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    2.6793   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    2.6209   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.7859   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.6691    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.6460    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.1896    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.016  -0.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.349  -0.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.349  -2.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.016  -3.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.682  -2.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.682  -0.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.348  -0.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.348  -3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.015  -2.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.015  -0.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.015   2.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.348   1.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.653   2.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.681   1.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.681  -0.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.986  -0.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.986   1.415   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.683  -3.205   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.682   0.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.681   2.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.986   4.495   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.653   3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.320   3.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.654   4.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.987   3.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.321   4.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.987   2.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.681   4.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.105  -4.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.246  -4.538   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.681  -1.665   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -4.606  -3.860   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.015   0.645   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8   32                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10   19                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15   33                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6    7                                                       
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   21   28   13                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   15                                                            
CONECT   32    5                                                            
CONECT   33   10                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0035969
HETATM    1  C1  UNL     1       7.873  -0.725  -0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.784  -0.276   0.751  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.377  -0.295   2.144  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.614  -1.249   0.746  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.011  -1.352  -0.648  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.483  -0.089  -1.162  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.347   0.615  -0.494  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.251   1.941  -1.322  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.061  -0.103  -0.646  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.062  -1.464  -0.055  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.683  -1.679   0.609  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.131  -0.613  -0.038  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.507  -1.083  -1.408  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.344  -0.202   0.714  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.158  -1.431   0.996  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.597  -1.171   1.271  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.177  -0.485   0.078  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.652  -0.179   0.267  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.345  -1.420   0.774  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.862   0.928   1.260  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.206   0.215  -1.068  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.542   0.563  -0.908  1.00  0.00           O  
HETATM   23  C22 UNL     1      -5.479   1.393  -1.641  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.989   1.270  -1.590  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.469   0.759  -0.272  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.088   1.680   0.814  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.046   0.869  -0.029  1.00  0.00           C  
HETATM   28  C27 UNL     1      -1.229   1.618  -1.013  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.239   1.667  -0.785  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.855   0.541  -0.039  1.00  0.00           C  
HETATM   31  C30 UNL     1       1.135   0.972   1.361  1.00  0.00           C  
HETATM   32  H1  UNL     1       7.604  -0.425  -1.240  1.00  0.00           H  
HETATM   33  H2  UNL     1       8.074  -1.812  -0.107  1.00  0.00           H  
HETATM   34  H3  UNL     1       8.784  -0.120   0.065  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.494   0.741   0.452  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.162  -1.280   2.606  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.903   0.493   2.759  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.482  -0.200   2.121  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.012  -2.241   1.002  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.846  -0.937   1.441  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.916  -1.594  -1.341  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.411  -2.249  -0.696  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.225  -0.284  -2.269  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.370   0.609  -1.292  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.651   0.916   0.509  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.327   2.294  -1.332  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.704   2.709  -0.813  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.008   1.695  -2.356  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.928  -0.244  -1.759  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.193  -2.260  -0.835  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.760  -1.547   0.789  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.322  -2.668   0.268  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.721  -1.701   1.687  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.628  -1.043  -1.529  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.005  -0.601  -2.243  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.290  -2.187  -1.528  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.038   0.189   1.711  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.720  -1.959   1.885  1.00  0.00           H  
HETATM   59  H28 UNL     1      -2.078  -2.119   0.134  1.00  0.00           H  
HETATM   60  H29 UNL     1      -3.783  -0.637   2.224  1.00  0.00           H  
HETATM   61  H30 UNL     1      -4.104  -2.156   1.371  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.130  -1.213  -0.775  1.00  0.00           H  
HETATM   63  H32 UNL     1      -5.981  -2.295   0.202  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.184  -1.537   1.858  1.00  0.00           H  
HETATM   65  H34 UNL     1      -7.435  -1.311   0.613  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.545   1.923   0.880  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.966   1.007   1.428  1.00  0.00           H  
HETATM   68  H37 UNL     1      -5.427   0.690   2.248  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.173  -0.680  -1.721  1.00  0.00           H  
HETATM   70  H39 UNL     1      -8.127   0.061  -1.529  1.00  0.00           H  
HETATM   71  H40 UNL     1      -5.768   1.465  -2.727  1.00  0.00           H  
HETATM   72  H41 UNL     1      -5.856   2.329  -1.177  1.00  0.00           H  
HETATM   73  H42 UNL     1      -3.541   2.275  -1.757  1.00  0.00           H  
HETATM   74  H43 UNL     1      -3.611   0.631  -2.417  1.00  0.00           H  
HETATM   75  H44 UNL     1      -3.169   1.404   1.863  1.00  0.00           H  
HETATM   76  H45 UNL     1      -3.009   2.785   0.642  1.00  0.00           H  
HETATM   77  H46 UNL     1      -1.464   1.279  -2.062  1.00  0.00           H  
HETATM   78  H47 UNL     1      -1.626   2.679  -1.034  1.00  0.00           H  
HETATM   79  H48 UNL     1       0.441   2.621  -0.218  1.00  0.00           H  
HETATM   80  H49 UNL     1       0.719   1.786  -1.774  1.00  0.00           H  
HETATM   81  H50 UNL     1       0.310   1.669   1.707  1.00  0.00           H  
HETATM   82  H51 UNL     1       2.040   1.646   1.430  1.00  0.00           H  
HETATM   83  H52 UNL     1       1.296   0.190   2.096  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   35
CONECT    3   36   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46   47   48
CONECT    9   10   30   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   30
CONECT   13   54   55   56
CONECT   14   15   27   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   25   62
CONECT   18   19   20   21
CONECT   19   63   64   65
CONECT   20   66   67   68
CONECT   21   22   23   69
CONECT   22   70
CONECT   23   24   71   72
CONECT   24   25   73   74
CONECT   25   26   27
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   77   78
CONECT   29   30   79   80
CONECT   30   31
CONECT   31   81   82   83
END

HMDB0035969
     RDKit          3D
Cycloartanol
 83 87  0  0  0  0  0  0  0  0999 V2000
    7.8733   -0.7246   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -0.2762    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -0.2949    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.2486    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.3517   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -0.0889   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3474    0.6153   -0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2514    1.9407   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.1033   -0.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0622   -1.4645   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.6792    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.6126   -0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5069   -1.0827   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.2017    0.7138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1583   -1.4310    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -1.1707    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.4853    0.0783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6517   -0.1790    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454   -1.4197    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8623    0.9282    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057    0.2151   -1.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5424    0.5629   -0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    1.3928   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    1.2699   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.7594   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0876    1.6797    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.8691   -0.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2289    1.6181   -1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.6674   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549    0.5413   -0.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1350    0.9716    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -0.4248   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0738   -1.8124   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -0.1204    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936    0.7409    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1623   -1.2799    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.4929    2.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   -0.2004    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -2.2409    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -0.9369    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -1.5943   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -2.2494   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -0.2842   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.6087   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.9157    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.2937   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.7087   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6949   -2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.2435   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -2.2604   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.5474    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -2.6682    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -1.7005    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282   -1.0428   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -0.6007   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.1868   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    0.1887    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196   -1.9586    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -2.1191    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.6374    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1036   -2.1561    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -1.2129   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   -2.2948    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836   -1.5366    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4353   -1.3109    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    1.9234    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9663    1.0069    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    0.6899    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1727   -0.6799   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    0.0613   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.4647   -2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8562    2.3288   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    2.2750   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    0.6307   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    1.4037    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    2.7847    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    1.2791   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    2.6793   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    2.6209   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.7859   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.6691    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    1.6460    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.1896    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9b,19-Cyclolanostan-3b-ol	HMDB
Cycloartan-3b-ol	HMDB

Chemical Formula

C₃₀H₅₂O

Average Molecular Weight

428.7333

Monoisotopic Molecular Weight

428.401816286

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

CAS Registry Number

4657-58-3

SMILES

[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C

InChI Identifier

InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1

InChI Key

YABASAWVVRQMEU-YBXTVTTCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
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

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035969)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035969)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035969)

Source

Endogenous

Endogenous (HMDB: HMDB0035969)

Plant

Animal

Animal (HMDB: HMDB0035969)

Exogenous

Food

Food (HMDB: HMDB0035969)

Vegetable

Fruit vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035969)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035969)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035969)

Lipid metabolism pathway (HMDB: HMDB0035969)

Cellular process

Cell signaling (HMDB: HMDB0035969)

Biochemical process

Lipid transport (HMDB: HMDB0035969)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035969)

Molecular messenger

Signaling molecule (HMDB: HMDB0035969)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035969)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	101 - 102 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.9e-05 g/L	ALOGPS
logP	6.85	ALOGPS
logP	7.95	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	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	5	ChemAxon
Refractivity	131.18 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.762	31661259
DarkChem	[M-H]-	201.23	31661259
DeepCCS	[M-2H]-	244.379	30932474
DeepCCS	[M+Na]+	218.339	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	212.8	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.	9.23 minutes	32390414
Predicted by Siyang on May 30, 2022	28.0418 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	49.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3389.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	820.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	326.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	311.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	862.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1293.7 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	1241.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2255.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	738.8 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	2262.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	923.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	417.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	797.0 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	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cycloartanol	[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C	2740.6	Standard polar	33892256
Cycloartanol	[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C	3327.1	Standard non polar	33892256
Cycloartanol	[H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C	3395.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cycloartanol,1TMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C)CC[C@@]45C[C@@]35CC[C@]12C	3367.2	Semi standard non polar	33892256
Cycloartanol,1TBDMS,isomer #1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]45C[C@@]35CC[C@]12C	3570.7	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 - Cycloartanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3129700000-ddedf4806ebafcfe8166	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartanol GC-MS (1 TMS) - 70eV, Positive	splash10-0079-4011900000-d0e06492d699fc8219f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cycloartanol 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 - Cycloartanol 10V, Positive-QTOF	splash10-01t9-0002900000-3e115c22c77b8a3826cd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 20V, Positive-QTOF	splash10-0bvi-4029500000-9473ae56a28bd96c379c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 40V, Positive-QTOF	splash10-0a4i-4039000000-5b707b68e2c1d6e5c3af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 10V, Negative-QTOF	splash10-004i-0000900000-591f06012719671bc123	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 20V, Negative-QTOF	splash10-004i-0000900000-b579c92dec74ed15da91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 40V, Negative-QTOF	splash10-03dj-2009400000-c82abacfdc3e210db0aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 10V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 20V, Negative-QTOF	splash10-004i-0000900000-ed006f256d0151ef0614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 40V, Negative-QTOF	splash10-004i-0001900000-bb9a4b0e3accb3645197	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 10V, Positive-QTOF	splash10-004i-6110900000-0f786e25332dd368e13b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 20V, Positive-QTOF	splash10-0a4i-9122200000-62fbbb6a615ce4fb7a1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cycloartanol 40V, Positive-QTOF	splash10-0a4i-9252200000-8563099c49a9c1cc71ae	2021-09-23	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

FDB014773

KNApSAcK ID

Not Available

Chemspider ID

10218455

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12760132

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1852841

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 Cycloartanol (HMDB0035969)

MOL for HMDB0035969 (Cycloartanol)

3D MOL for HMDB0035969 (Cycloartanol)

3D SDF for HMDB0035969 (Cycloartanol)

3D-SDF for HMDB0035969 (Cycloartanol)

PDB for HMDB0035969 (Cycloartanol)

3D PDB for HMDB0035969 (Cycloartanol)

SMILES for HMDB0035969 (Cycloartanol)

INCHI for HMDB0035969 (Cycloartanol)

Structure for HMDB0035969 (Cycloartanol)

3D Structure for HMDB0035969 (Cycloartanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra