Structure Database (LMSD)

Common Name
31-hydroxy-32,35-anhydrobacteriohopanetetrol
Systematic Name
Synonyms
LM ID
LMPR04000027
Formula
C35H60O4
Exact Mass
Calculate m/z
544.44916
Status
Curated
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)
DLBNHZPSBNAXRQ-PFIQLKTGSA-N
InChi (Click to copy)
InChI=1S/C35H60O4/c1-21(19-24(36)30-29(38)25(37)20-39-30)22-11-16-32(4)23(22)12-17-34(6)27(32)9-10-28-33(5)15-8-14-31(2,3)26(33)13-18-35(28,34)7/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25-,26?,27?,28?,29-,30?,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3[C@@](C)(CCC2C(C)(C)C1)[C@]1(C)CCC2C(C(CC(O)C4OC[C@H](O)[C@@H]4O)C)CC[C@]2(C)C1CC3

Other Databases

CHEBI ID
188100
PubChem CID
42608334

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 575.06
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.42
Molar Refractivity 158.53

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Created at
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Updated at
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