NP-MRD: Showing NP-Card for Lathosterol (NP0000336)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2020-11-24 22:14:42 UTC

NP-MRD ID

NP0000336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lathosterol

Description

Lathosterol is a a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. It is used as an indicator of whole-body cholesterol synthesis (PMID 14511438 ). Plasma lathosterol levels are significantly elevated in patients with bile acid malabsorption (PMID: 8777839 ). Lathosterol oxidase (EC 1.14.21.6) Is an enzyme that catalyzes the chemical reaction 5alpha-cholest-7-en-3beta-ol + NAD(P)H + H+ + O2 cholesta-5,7-dien-3beta-ol + NAD(P)+ + 2 H2O.

Structure

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

  Mrv1652309042000182D          

 32 35  0  0  0  0            999 V2000
    0.2305   -0.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4852   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    0.5609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0077   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -0.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4852   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    0.8048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4852    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305    1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.6538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2108    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    1.5755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9265   -1.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6487   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4814    1.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    1.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -2.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  5 30  1  6  0  0  0
  7 31  1  6  0  0  0
 15 32  1  6  0  0  0
M  END

HMDB0001170
     RDKit          3D
Lathosterol
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.5759    0.3899   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -0.2832   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -1.4639    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.7594    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.2069    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.2550    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.8020   -0.4678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4898    1.5621   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.4618   -1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3348   -0.5848   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.9364   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.0566   -1.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1985   -0.7283    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    0.3376    1.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8020   -0.1469    2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    1.5630    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.2420    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.0547    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7089   -1.0882    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    0.4430    0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5016    0.4943    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.0575    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.0551   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2619   -1.3469    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    1.4678   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8523   -1.1243    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -1.7237    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -2.3132    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    1.7377   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.9179    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.5916    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.0227    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8677    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.9835   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.5993    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.8403   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    2.5986   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.0123   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    1.4158   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.4725   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -0.1421   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.9833   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.7702   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.0426   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.8568   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -2.0332   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3386   -0.9915    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6861    1.5153   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4581   -1.3200    1.3501 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
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 13 14  2  0
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M  END

  Mrv1652309042000182D          

 32 35  0  0  0  0            999 V2000
    0.2305   -0.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2305    0.5609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2108   -0.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 11 17  1  1  0  0  0
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 15 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  5 30  1  6  0  0  0
  7 31  1  6  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0000336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
IZVFFXVYBHFIHY-SKCNUYALSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51791582585771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
120.61649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0001170
     RDKit          3D
Lathosterol
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.5759    0.3899   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -0.2832   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -1.4639    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.7594    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.2069    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.2550    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.8020   -0.4678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4898    1.5621   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.4618   -1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3348   -0.5848   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.9364   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.0566   -1.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0986   -0.3224   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.3204   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -1.6867   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.4258   -0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1985   -0.7283    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    0.3376    1.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8020   -0.1469    2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    1.5630    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.2420    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.0547    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7089   -1.0882    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    0.4430    0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5016    0.4943    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.0575    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.0551   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2619   -1.3469    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    1.4678   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5257    0.2497   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.0811   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.6956   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -1.1243    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -1.7237    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -2.3132    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    1.7377   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.9179    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.5916    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.0227    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8677    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.9835   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.5993    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.8403   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    2.5986   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.0123   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    1.4158   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.4725   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -0.1421   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.9833   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.7702   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.0426   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.8568   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -2.0332   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -2.4987   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    0.3091   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528   -0.7338   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108   -1.7031    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770    0.6493    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386   -0.9915    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.8587    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    2.4024    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    1.0171    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    2.1765    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -0.7064    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.7742    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -1.7166    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    1.5153   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.4975    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.1736    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.9771    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.2667    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -1.8583    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.9843   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -1.3200    1.3501 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  0
 13 14  2  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
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       0.430  -0.450   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.906  -1.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.430   1.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.881  -0.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.260  -0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.906  -2.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.881   1.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.906   1.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.430   2.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.742   0.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.596  -1.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.260   1.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.260  -3.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.466   2.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.596  -2.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.944  -0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.590   0.212   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.974   3.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.457   4.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.944  -3.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.287  -1.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.944   1.958   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.287  -2.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.499   2.157   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.648  -3.474   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.455   0.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.819  -0.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.983   1.124   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.450  -1.958   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.279  -2.100   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.301   2.087   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.596  -4.495   0.000  0.00  0.00           H+0
CONECT    1    2    3    4   29                                             
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11   12   30                                             
CONECT    6    2   13                                                       
CONECT    7    3   14   10   31                                             
CONECT    8    3   12                                                       
CONECT    9    3                                                            
CONECT   10    4    7                                                       
CONECT   11    5   15   16   17                                             
CONECT   12    5    8                                                       
CONECT   13    6   15                                                       
CONECT   14    7   18   19                                                  
CONECT   15   11   20   13   32                                             
CONECT   16   11   21                                                       
CONECT   17   11                                                            
CONECT   18   14   22                                                       
CONECT   19   14                                                            
CONECT   20   15   23                                                       
CONECT   21   16   23                                                       
CONECT   22   18   24                                                       
CONECT   23   20   25   21                                                  
CONECT   24   22   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32   15                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0001170
HETATM    1  C1  UNL     1       7.576   0.390  -1.153  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.402  -0.283  -0.511  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.849  -1.464   0.357  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.710   0.759   0.374  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.521   0.207   1.053  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.363  -0.255   0.238  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.652   0.802  -0.468  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.490   1.562  -1.446  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.368   0.462  -1.110  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.335  -0.585  -2.160  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.159  -0.936  -2.319  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.811   0.057  -1.411  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.099  -0.322  -0.859  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.835  -1.320  -1.369  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.156  -1.687  -0.786  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.805  -0.426  -0.218  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.199  -0.728   0.252  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.736   0.338   1.180  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.802  -0.147   2.463  1.00  0.00           O  
HETATM   20  C19 UNL     1      -5.886   1.563   1.067  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.484   1.242   1.603  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.899   0.055   0.863  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.709  -1.088   1.872  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.581   0.443   0.305  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.502   0.494   1.365  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.242   1.058   0.754  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.221   0.055  -0.257  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.262  -1.347   0.275  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.431   1.468  -1.343  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.526   0.250  -0.594  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.732  -0.081  -2.155  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.675  -0.696  -1.221  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.852  -1.124   1.433  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.874  -1.724   0.090  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.144  -2.313   0.281  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.637   1.738  -0.085  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.486   0.918   1.209  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.873  -0.592   1.768  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.178   1.023   1.782  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.732  -0.868   0.931  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.791  -0.983  -0.519  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.363   1.599   0.318  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.810   1.840  -2.341  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.767   2.599  -1.089  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.298   1.012  -1.909  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.018   1.416  -1.634  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.939  -1.473  -1.961  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.700  -0.142  -3.115  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.346  -1.983  -2.072  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.470  -0.770  -3.371  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.854   1.043  -1.881  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.458  -1.857  -2.210  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.801  -2.033  -1.615  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.088  -2.499  -0.040  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.827   0.309  -1.038  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.853  -0.734  -0.645  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.311  -1.703   0.737  1.00  0.00           H  
HETATM   58  H30 UNL     1      -7.777   0.649   0.870  1.00  0.00           H  
HETATM   59  H31 UNL     1      -7.339  -0.992   2.428  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.746   1.859   0.022  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.254   2.402   1.681  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.558   1.017   2.685  1.00  0.00           H  
HETATM   63  H35 UNL     1      -3.896   2.177   1.423  1.00  0.00           H  
HETATM   64  H36 UNL     1      -3.491  -0.706   2.884  1.00  0.00           H  
HETATM   65  H37 UNL     1      -2.895  -1.774   1.545  1.00  0.00           H  
HETATM   66  H38 UNL     1      -4.615  -1.717   1.940  1.00  0.00           H  
HETATM   67  H39 UNL     1      -2.686   1.515  -0.042  1.00  0.00           H  
HETATM   68  H40 UNL     1      -1.338  -0.498   1.834  1.00  0.00           H  
HETATM   69  H41 UNL     1      -1.773   1.174   2.200  1.00  0.00           H  
HETATM   70  H42 UNL     1      -0.556   1.977   0.188  1.00  0.00           H  
HETATM   71  H43 UNL     1       0.540   1.267   1.487  1.00  0.00           H  
HETATM   72  H44 UNL     1      -0.731  -1.858   0.057  1.00  0.00           H  
HETATM   73  H45 UNL     1       0.995  -1.984  -0.215  1.00  0.00           H  
HETATM   74  H46 UNL     1       0.458  -1.320   1.350  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   14   24
CONECT   14   15   52
CONECT   15   16   53   54
CONECT   16   17   22   55
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24
CONECT   23   64   65   66
CONECT   24   25   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   72   73   74
END

HMDB0001170
     RDKit          3D
Lathosterol
 74 77  0  0  0  0  0  0  0  0999 V2000
    7.5759    0.3899   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -0.2832   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493   -1.4639    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    0.7594    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.2069    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.2550    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    0.8020   -0.4678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4898    1.5621   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.4618   -1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3348   -0.5848   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.9364   -2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.0566   -1.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0986   -0.3224   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.3204   -1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -1.6867   -0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.4258   -0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1985   -0.7283    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    0.3376    1.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8020   -0.1469    2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    1.5630    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.2420    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    0.0547    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7089   -1.0882    1.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    0.4430    0.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5016    0.4943    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.0575    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.0551   -0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2619   -1.3469    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    1.4678   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5257    0.2497   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.0811   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755   -0.6956   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -1.1243    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -1.7237    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -2.3132    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    1.7377   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    0.9179    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.5916    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782    1.0227    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8677    0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.9835   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.5993    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.8403   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    2.5986   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    1.0123   -1.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177    1.4158   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -1.4725   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -0.1421   -3.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -1.9833   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.7702   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    1.0426   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -1.8568   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -2.0332   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -2.4987   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8267    0.3091   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528   -0.7338   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108   -1.7031    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7770    0.6493    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3386   -0.9915    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7461    1.8587    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    2.4024    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    1.0171    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    2.1765    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -0.7064    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -1.7742    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -1.7166    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    1.5153   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.4975    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.1736    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    1.9771    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.2667    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -1.8583    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -1.9843   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -1.3200    1.3501 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  0
 13 14  2  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
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  6
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  6
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  6
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
M  END

View in JSmol

Synonyms

Value	Source
gamma-Cholesterol	ChEBI
5alpha-Cholest-7-en-3beta-ol	Kegg
g-Cholesterol	Generator
Γ-cholesterol	Generator
5a-Cholest-7-en-3b-ol	Generator
5Α-cholest-7-en-3β-ol	Generator
(3beta)-Cholest-7-en-3-ol	HMDB
(3beta,5alpha)-Cholest-7-en-3-ol	HMDB
(3beta,alpha)-Cholest-7-en-3-ol	HMDB
(7)-Cholestenol	HMDB
3b-Hydroxy-5-cholestene	HMDB
3beta-Hydroxy-5alpha-cholest-7-ene	HMDB
5-a-Cholest-7-en-3-beta-ol	HMDB
5-alpha-Cholest-7-en-3-beta-ol	HMDB
7-Cholesten-3-beta-ol	HMDB
7-Cholestenol	HMDB
7-Cholesterol	HMDB
Cholest-7-en-3-ol	HMDB
Cholest-7-en-3beta-ol	HMDB
Cholest-7-en-ol	HMDB
Cholesterol - synthetic	HMDB
Cholesterol extra pure	HMDB
Cholesterol GR	HMDB
Cholesterol pharma	HMDB
Cholesterol,NF grade	HMDB
delta(7)-Cholestenol	HMDB
DELTA7-Cholesten-3beta-ol	HMDB
DELTA7-Cholestenol	HMDB
gamma-Cholestenol	HMDB
Lathosterol	ChEBI

Chemical Formula

C₂₇H₄₆O

Average Mass

386.6535 Da

Monoisotopic Mass

386.35487 Da

IUPAC Name

(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

Traditional Name

(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

CAS Registry Number

80-99-9

SMILES

[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1

InChI Key

IZVFFXVYBHFIHY-SKCNUYALSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aaptos aaptos	LOTUS Database	35616633
Abelmoschus esculentus	FooDB	FooDB
Acanthaster planci	LOTUS Database	35616633
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium neapolitanum	LOTUS Database	35616633
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	FooDB
Ambrosia artemisiifolia	LOTUS Database	35616633
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Apostichopus japonicus	LOTUS Database	35616633
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Asterias amurensis	LOTUS Database	35616633
Asterias rubens	LOTUS Database	35616633
Asterina pectinifera	LOTUS Database	35616633
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Axinella cannabina	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bison bison	FooDB	FooDB
Blastocladia ramosa	-	KNApSAcK
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Ceratonia siliqua	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chiton tuberculatus	LOTUS Database	35616633
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crambe crambe	LOTUS Database	35616633
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dictyuchus monosporus	-	KNApSAcK
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Dioscorea polystachya	LOTUS Database	35616633
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eupentacta quinquesemita	LOTUS Database	35616633
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	FooDB
Hypholoma fasciculare	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Ipheion uniflorum	LOTUS Database	35616633
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Kalanchoe petitiana	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Meyenaster gelatinosus	LOTUS Database	35616633
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Mus musculus	LOTUS Database	35616633
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nectria galligena	Fungi	KNApSAcK
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phallusia nigra	LOTUS Database	35616633
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Polyzoa opuntia	LOTUS Database	35616633
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Scrippsiella trochoidea	LOTUS Database	35616633
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Serratula tinctoria	LOTUS Database	35616633
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Smilax perfoliata	LOTUS Database	35616633
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Stichaster striatus	LOTUS Database	35616633
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella cretica	LOTUS Database	35616633
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholesterol
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholestanoid (CHEBI:17168 )
3beta-sterol (CHEBI:17168 )
Cholesterol and derivatives (C01189 )
Cholesterol and derivatives (LMST01010089 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	122.0 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	7.4	ALOGPS
logP	7.11	ChemAxon
logS	-7	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	5	ChemAxon
Refractivity	120.62 m³·mol⁻¹	ChemAxon
Polarizability	50.52 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	No	ChemAxon

External Links

HMDB ID

HMDB0001170

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

17168

Good Scents ID

Not Available

References

General References

Brunetti-Pierri N, Corso G, Rossi M, Ferrari P, Balli F, Rivasi F, Annunziata I, Ballabio A, Russo AD, Andria G, Parenti G: Lathosterolosis, a novel multiple-malformation/mental retardation syndrome due to deficiency of 3beta-hydroxysteroid-delta5-desaturase. Am J Hum Genet. 2002 Oct;71(4):952-8. Epub 2002 Aug 20. [PubMed:12189593 ]
Nikkila K, Hockerstedt K, Miettinen TA: Liver transplantation modifies serum cholestanol, cholesterol precursor and plant sterol levels. Clin Chim Acta. 1992 Jun 30;208(3):205-18. [PubMed:1499139 ]
Paiva H, Thelen KM, Van Coster R, Smet J, De Paepe B, Mattila KM, Laakso J, Lehtimaki T, von Bergmann K, Lutjohann D, Laaksonen R: High-dose statins and skeletal muscle metabolism in humans: a randomized, controlled trial. Clin Pharmacol Ther. 2005 Jul;78(1):60-8. [PubMed:16003294 ]
Rioux FM, Innis SM: Cholesterol and fatty acid metabolism in piglets fed sow milk or infant formula with or without addition of cholesterol. Metabolism. 1993 Dec;42(12):1552-9. [PubMed:8246769 ]
Laaksonen R, Thelen KM, Paiva H, Matinheikki J, Vesalainen R, Janatuinen T, Knuuti J, Rontu R, von Bergmann K, Lutjohann D, Lehtimaki T: Genetic variant of the SREBF-1 gene is significantly related to cholesterol synthesis in man. Atherosclerosis. 2006 Mar;185(1):206-9. Epub 2005 Jul 11. [PubMed:16005884 ]
Lutjohann D, Harzer K, Gieselmann V, Eckhardt M: Reduced brain cholesterol content in arylsulfatase A-deficient mice. Biochem Biophys Res Commun. 2006 Jun 2;344(2):647-50. Epub 2006 Apr 7. [PubMed:16630546 ]
Hamilton JJ, Synnes A, Innis SM: Plasma cholesterol and lathosterol levels in term infants in the early neonatal period. Pediatr Res. 1992 Apr;31(4 Pt 1):396-400. [PubMed:1570206 ]
Boomsma DI, Princen HM, Frants RR, Gevers Leuven JA, Kempen HJ: Genetic analysis of indicators of cholesterol synthesis and absorption: lathosterol and phytosterols in Dutch twins and their parents. Twin Res. 2003 Aug;6(4):307-14. [PubMed:14511438 ]
Farkkila MA, Kairemo KJ, Taavitsainen MJ, Strandberg TA, Miettinen TA: Plasma lathosterol as a screening test for bile acid malabsorption due to ileal resection: correlation with 75SeHCAT test and faecal bile acid excretion. Clin Sci (Lond). 1996 Apr;90(4):315-9. [PubMed:8777839 ]

Showing NP-Card for Lathosterol (NP0000336)

MOL for NP0000336 (Lathosterol)

3D MOL for NP0000336 (Lathosterol)

3D SDF for NP0000336 (Lathosterol)

3D-SDF for NP0000336 (Lathosterol)

PDB for NP0000336 (Lathosterol)

3D PDB for NP0000336 (Lathosterol)

SMILES for NP0000336 (Lathosterol)

INCHI for NP0000336 (Lathosterol)

Structure for NP0000336 (Lathosterol)

3D Structure for NP0000336 (Lathosterol)