Structure Database (LMSD)

Common Name
2-methyl-32,35-anhydrobacteriohopanetetrol
Systematic Name
Synonyms
LM ID
LMPR04000025
Formula
C36H62O3
Exact Mass
Calculate m/z
542.469895
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

String Representations

InChiKey (Click to copy)
ZBRIHUCMKYGHKV-BEHWITHGSA-N
InChi (Click to copy)
InChI=1S/C36H62O3/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-27-31(38)26(37)21-39-27/h22-31,37-38H,9-21H2,1-8H3/t22-,23?,24?,25?,26-,27?,28?,29?,30?,31-,33-,34-,35+,36+/m0/s1
SMILES (Click to copy)
[C@@H]1(C)C[C@]2(C)C3[C@@](C)(CCC2C(C)(C)C1)[C@]1(C)CCC2C(C(CCC4OC[C@H](O)[C@@H]4O)C)CC[C@]2(C)C1CC3

Other Databases

CHEBI ID
188241
PubChem CID
42608332

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 583.57
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.40
Molar Refractivity 161.17

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Created at
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Updated at
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