Structure Database (LMSD)

Common Name
Diplopterol
Systematic Name
22-Hopanol
Synonyms
LM ID
LMPR04000002
Formula
C30H52O
Exact Mass
Calculate m/z
428.401815
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)
PNJBOAVCVAVRGR-UDCAXGDQSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@]([H])(C(O)(C)C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C

Other Databases

KEGG ID
C06309
CHEBI ID
36484
PubChem CID
164874

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 474.55
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.54
Molar Refractivity 131.26

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Created at
-
Updated at
22nd Oct 2019