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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:55:39 UTC

Update Date

2022-03-07 02:53:38 UTC

HMDB ID

HMDB0033214

Secondary Accession Numbers

HMDB33214

Metabolite Identification

Common Name

Schottenol

Description

25-Hydroxy-24-methoxycycloartanol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 25-Hydroxy-24-methoxycycloartanol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241212342D          

 31 34  0  0  0  0            999 V2000
    0.7603   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -4.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -4.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4747   -3.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1892   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -1.8206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6181   -2.2331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6181   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687   -4.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -0.9956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7615   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -0.5831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4760    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -5.1206    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  2  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 30  1  6  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 22  1  1  0  0  0
 24 25  1  6  0  0  0
  5 31  1  6  0  0  0
M  END

HMDB0033214
     RDKit          3D
Schottenol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.9316   -0.8901    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    0.4136    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    0.6170    0.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0594   -0.4287    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.2798    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.3732    0.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6716   -2.6995    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.4458   -0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7791   -1.6139   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1518   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.9419   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9823    0.5146   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.5110   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7960   -1.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4369    1.3156   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    0.4346   -0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7373    1.1309    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -0.7951    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -0.5832    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    0.6410    0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7334    1.8680    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.5069    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.2978    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -0.0951    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.3300   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1233    0.9466   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.8046   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    2.0371   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.3279   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066   -1.6406    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9370    1.2926    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    0.4704    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6095   -0.3729    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -1.4594    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4390   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6917   -1.3519    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -3.4584   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -2.5334   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1294   -2.3721    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.6744   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4745   -0.2789   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -1.9918   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.8928   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.1859   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    2.4114   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    1.7144   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.2569   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1205    0.0741   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5476   -1.4973    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.4663    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.3155    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2206    2.6751    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5191   -1.3709    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6386    0.9638    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6237    2.2916   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504    2.9256   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3964    1.8457   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -1.2902   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -0.0791   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068   -0.4469   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  2  0
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 26  8  1  0
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 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END


  Mrv0541 02241212342D          

 31 34  0  0  0  0            999 V2000
    0.7603   -3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -4.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -4.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -4.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4747   -3.4706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9037   -3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
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  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 24 25  1  6  0  0  0
  5 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0033214

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
YSKVBPGQYRAUQO-BSTNUWHUSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.09198348377897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.7661

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0033214
     RDKit          3D
Schottenol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.9316   -0.8901    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    0.4136    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    0.6170    0.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0594   -0.4287    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.2798    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.3732    0.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6716   -2.6995    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.4458   -0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7791   -1.6139   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1518   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.9419   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    0.0354   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.5146   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.5110   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7960   -1.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4369    1.3156   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    0.4346   -0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7373    1.1309    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -0.7951    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -0.5832    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    0.6410    0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7334    1.8680    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.5069    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.2978    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -0.0951    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.3300   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1233    0.9466   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.8046   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    2.0371   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.3279   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066   -1.6406    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0367   -1.3919    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9986   -0.6927    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    1.2926    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    0.4704    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.5976    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -0.3729    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -1.4594    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4390   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.7354    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -1.3519    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -3.4584   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -2.5334   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -3.0891    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -2.3721    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.6744   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.0364   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.2789   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -1.9918   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.8928   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.1859   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    2.4114   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    1.7144   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.2569   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046    1.1887   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626    2.3747   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    0.0741   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    2.0949    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -1.3117    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -1.5142   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.4973    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.4663    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.3155    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.5174    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    2.6751    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.5357    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.3709    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.1318    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    0.9638    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.7277    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.8223   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3924   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.7201    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    1.0407   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237    2.2916   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504    2.9256   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3964    1.8457   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -1.2902   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -0.0791   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068   -0.4469   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  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       1.419  -5.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.085  -6.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.085  -8.018   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.419  -8.788   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.753  -8.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.753  -6.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.087  -5.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.087  -8.788   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.420  -8.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.420  -6.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.420  -3.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.087  -4.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.088  -3.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.754  -4.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.754  -5.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.421  -5.708   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.421  -4.168   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.248  -8.788   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.753  -4.938   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.754  -2.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.421  -1.088   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.088  -1.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.755  -1.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.089  -1.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.089   0.452   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.422   1.222   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.422  -1.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.756  -1.088   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.422  -3.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.754  -1.088   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       2.753  -9.558   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                                                       
CONECT    5    4    6    8   31                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   21   30   13                                                  
CONECT   23   21   24                                                       
CONECT   24   23   27   25                                                  
CONECT   25   26   24                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
CONECT   31    5                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033214
HETATM    1  C1  UNL     1      -6.932  -0.890   1.822  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.226   0.414   1.905  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.100   0.617   0.942  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.059  -0.429   1.159  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.869  -0.280   0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.924  -1.373   0.524  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.672  -2.700   0.311  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.670  -1.446  -0.226  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.779  -1.614  -1.708  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.576  -1.152  -2.259  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.370  -0.942  -1.029  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.458   0.035  -1.106  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.982   0.515  -2.211  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.096   1.511  -2.020  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.037   0.796  -1.070  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.437   1.316  -1.076  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.223   0.435  -0.116  1.00  0.00           C  
HETATM   18  O1  UNL     1       7.737   1.131   0.956  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.492  -0.795   0.304  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.138  -0.583   0.898  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.440   0.641   0.304  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.733   1.868   1.175  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.974   0.507   0.209  1.00  0.00           C  
HETATM   24  C23 UNL     1       2.356  -0.298   1.332  1.00  0.00           C  
HETATM   25  C24 UNL     1       0.841  -0.095   1.264  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.295  -0.330  -0.104  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.123   0.947  -0.767  1.00  0.00           C  
HETATM   28  C27 UNL     1      -5.523   0.805  -0.469  1.00  0.00           C  
HETATM   29  C28 UNL     1      -6.430   2.037  -0.584  1.00  0.00           C  
HETATM   30  C29 UNL     1      -6.272  -0.328  -1.089  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.507  -1.641   1.164  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.037  -1.392   2.829  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.999  -0.693   1.525  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.937   1.293   1.899  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.768   0.470   2.939  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.621   1.598   1.249  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.609  -0.373   2.173  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.478  -1.459   1.077  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.214  -0.439  -0.861  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.495   0.735   0.361  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.692  -1.352   1.610  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.012  -3.458  -0.155  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.500  -2.533  -0.419  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.084  -3.089   1.256  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.129  -2.372   0.141  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.939  -2.674  -1.997  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.607  -1.036  -2.160  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.474  -0.279  -2.912  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.049  -1.992  -2.844  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.731  -1.893  -0.624  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.607   0.186  -3.150  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.679   2.411  -1.534  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.638   1.714  -2.944  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.118  -0.257  -1.486  1.00  0.00           H  
HETATM   55  H25 UNL     1       6.805   1.189  -2.138  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.563   2.375  -0.859  1.00  0.00           H  
HETATM   57  H27 UNL     1       8.121   0.074  -0.701  1.00  0.00           H  
HETATM   58  H28 UNL     1       7.617   2.095   0.921  1.00  0.00           H  
HETATM   59  H29 UNL     1       7.114  -1.312   1.055  1.00  0.00           H  
HETATM   60  H30 UNL     1       6.433  -1.514  -0.565  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.548  -1.497   0.680  1.00  0.00           H  
HETATM   62  H32 UNL     1       5.143  -0.466   1.993  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.776   2.316   1.577  1.00  0.00           H  
HETATM   64  H34 UNL     1       5.264   1.517   2.080  1.00  0.00           H  
HETATM   65  H35 UNL     1       5.221   2.675   0.633  1.00  0.00           H  
HETATM   66  H36 UNL     1       2.512   1.536   0.325  1.00  0.00           H  
HETATM   67  H37 UNL     1       2.519  -1.371   1.238  1.00  0.00           H  
HETATM   68  H38 UNL     1       2.710   0.132   2.288  1.00  0.00           H  
HETATM   69  H39 UNL     1       0.639   0.964   1.540  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.332  -0.728   2.011  1.00  0.00           H  
HETATM   71  H41 UNL     1      -0.959   0.822  -1.480  1.00  0.00           H  
HETATM   72  H42 UNL     1       0.714   1.392  -1.379  1.00  0.00           H  
HETATM   73  H43 UNL     1      -0.330   1.720   0.012  1.00  0.00           H  
HETATM   74  H44 UNL     1      -4.667   1.041  -1.154  1.00  0.00           H  
HETATM   75  H45 UNL     1      -6.624   2.292  -1.644  1.00  0.00           H  
HETATM   76  H46 UNL     1      -5.950   2.926  -0.120  1.00  0.00           H  
HETATM   77  H47 UNL     1      -7.396   1.846  -0.066  1.00  0.00           H  
HETATM   78  H48 UNL     1      -5.724  -1.290  -1.072  1.00  0.00           H  
HETATM   79  H49 UNL     1      -6.349  -0.079  -2.191  1.00  0.00           H  
HETATM   80  H50 UNL     1      -7.307  -0.447  -0.756  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   26   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   26   50
CONECT   12   13   13   23
CONECT   13   14   51
CONECT   14   15   52   53
CONECT   15   16   21   54
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   23
CONECT   22   63   64   65
CONECT   23   24   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27
CONECT   27   71   72   73
CONECT   28   29   30   74
CONECT   29   75   76   77
CONECT   30   78   79   80
END

HMDB0033214
     RDKit          3D
Schottenol
 80 83  0  0  0  0  0  0  0  0999 V2000
   -6.9316   -0.8901    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    0.4136    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    0.6170    0.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0594   -0.4287    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.2798    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -1.3732    0.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6716   -2.6995    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.4458   -0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7791   -1.6139   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -1.1518   -2.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.9419   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    0.0354   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.5146   -2.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964    1.5110   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7960   -1.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4369    1.3156   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    0.4346   -0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7373    1.1309    0.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -0.7951    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383   -0.5832    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    0.6410    0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7334    1.8680    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.5069    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.2978    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -0.0951    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -0.3300   -0.1040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1233    0.9466   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    0.8046   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    2.0371   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -0.3279   -1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066   -1.6406    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0367   -1.3919    2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9986   -0.6927    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    1.2926    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    0.4704    2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209    1.5976    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -0.3729    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -1.4594    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4390   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.7354    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -1.3519    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -3.4584   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -2.5334   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -3.0891    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -2.3721    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9387   -2.6744   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -1.0364   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.2789   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -1.9918   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.8928   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.1859   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    2.4114   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    1.7144   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1177   -0.2569   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046    1.1887   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626    2.3747   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1205    0.0741   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6173    2.0949    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -1.3117    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -1.5142   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.4973    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.4663    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.3155    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    1.5174    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    2.6751    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.5357    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -1.3709    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.1318    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    0.9638    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -0.7277    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    0.8223   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3924   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    1.7201    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667    1.0407   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237    2.2916   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504    2.9256   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3964    1.8457   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242   -1.2902   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487   -0.0791   -2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068   -0.4469   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 16 55  1  0
 16 56  1  0
 17 57  1  6
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta ,5alpha )-Stigmast-7-en-3-ol	HMDB
16,17,25,26-tetrahydro-Elasterol	HMDB
16,17,25,26-Tetrahydroelasterol	HMDB
22,23-dihydro-a-Spinasterol	HMDB
22-Dihydrochondrillasterol	HMDB
22-Dihydrospinasterol	HMDB
24-Ethyl-5alpha -cholest-7-en-3beta -ol	HMDB
24alpha -Ethyllathosterol	HMDB
5alpha -Stigma-7-en-3beta -ol	HMDB
5alpha -Stigmast-7-en-3beta -ol	HMDB
7-Stigmasten-3beta -ol	HMDB

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

(2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

(2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

521-03-9

SMILES

[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2

InChI Identifier

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1

InChI Key

YSKVBPGQYRAUQO-BSTNUWHUSA-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
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033214)
Cell membrane (HMDB: HMDB0033214)

Biofluid or Excreta

Urine (HMDB: HMDB0033214)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033214)

Cellular substructure

Extracellular (HMDB: HMDB0033214)
Membrane (HMDB: HMDB0033214)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033214)

Source

Endogenous

Endogenous (HMDB: HMDB0033214)

Plant

Animal

Animal (HMDB: HMDB0033214)

Exogenous

Food

Food (HMDB: HMDB0033214)

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Gourd

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)
Sunflower (FooDB: FOOD00086)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033214)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033214)

Cellular process

Cell signaling (HMDB: HMDB0033214)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033214)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033214)

Nutrient

Nutrient (HMDB: HMDB0033214)

Molecular messenger

Signaling molecule (HMDB: HMDB0033214)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033214)

Emulsifier (HMDB: HMDB0033214)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 151.5 °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	2.2e-05 g/L	ALOGPS
logP	7.92	ALOGPS
logP	7.84	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.77 m³·mol⁻¹	ChemAxon
Polarizability	54.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.309	31661259
DarkChem	[M-H]-	196.28	31661259
DeepCCS	[M-2H]-	254.856	30932474
DeepCCS	[M+Na]+	230.111	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	206.9	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schottenol	[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2	2706.6	Standard polar	33892256
Schottenol	[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2	3373.1	Standard non polar	33892256
Schottenol	[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2	3422.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Schottenol,1TMS,isomer #1	CC[C@@H](CC[C@@H](C)[C@H]1CCC2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3441.4	Semi standard non polar	33892256
Schottenol,1TBDMS,isomer #1	CC[C@@H](CC[C@@H](C)[C@H]1CCC2C3=CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C	3651.4	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 - Schottenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007a-1009000000-c955f672759054bbdd13	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schottenol GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-3104900000-571d56ed9b87623010b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Schottenol 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 - Schottenol 10V, Positive-QTOF	splash10-00kb-1019500000-8d0780e4dd2a2f90c52c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 20V, Positive-QTOF	splash10-0002-5149100000-0a2db5614180d907e303	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 40V, Positive-QTOF	splash10-0002-9063000000-5971505b726f1a3a0556	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 10V, Negative-QTOF	splash10-03di-0002900000-dd1f9a8d659dc072d5af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 20V, Negative-QTOF	splash10-03di-0005900000-bf4baee6d105bb80cc34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 40V, Negative-QTOF	splash10-0002-3019000000-38804e054165030b517e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 10V, Positive-QTOF	splash10-014i-2119800000-0ca9726bb808db188867	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 20V, Positive-QTOF	splash10-01bc-9303100000-6eefb5d86807498329f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 40V, Positive-QTOF	splash10-0bu3-9320000000-3d4082cfb6e0e296c4cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 10V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 20V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schottenol 40V, Negative-QTOF	splash10-03di-2006900000-d0102eaa419de3b1095c	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

FDB006390

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Schottenol (HMDB0033214)

MOL for HMDB0033214 (Schottenol)

3D MOL for HMDB0033214 (Schottenol)

3D SDF for HMDB0033214 (Schottenol)

3D-SDF for HMDB0033214 (Schottenol)

PDB for HMDB0033214 (Schottenol)

3D PDB for HMDB0033214 (Schottenol)

SMILES for HMDB0033214 (Schottenol)

INCHI for HMDB0033214 (Schottenol)

Structure for HMDB0033214 (Schottenol)

3D Structure for HMDB0033214 (Schottenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra