Structure Database (LMSD)

Common Name
30-(-2-(O-2-hydroxy-ethane)-3-hydroxy-propane)-hopane
Systematic Name
Synonyms
LM ID
LMPR04000024
Formula
C35H62O3
Exact Mass
Calculate m/z
530.469895
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)
VATZXSUGJNAQRP-LQYVDQGMSA-N
InChi (Click to copy)
InChI=1S/C35H62O3/c1-24(9-10-25(23-37)38-22-21-36)26-13-18-32(4)27(26)14-19-34(6)29(32)11-12-30-33(5)17-8-16-31(2,3)28(33)15-20-35(30,34)7/h24-30,36-37H,8-23H2,1-7H3/t24?,25?,26?,27?,28?,29?,30?,32-,33-,34+,35+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3[C@](CCC2C(C)(C)C1)(C)[C@]1(C)CCC2C(CC[C@]2(C)C1CC3)C(CCC(CO)OCCO)C

Other Databases

CHEBI ID
196408
PubChem CID
42608331

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 578.63
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.40
Molar Refractivity 158.74

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Updated at
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