Structure Database (LMSD)

Common Name
Bishomohopanoic acid
Systematic Name
17β(H),21β(H)-bishomohopanoic acid
Synonyms
LM ID
LMPR04000030
Formula
C32H54O2
Exact Mass
Calculate m/z
470.41238
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)
USTPZHFXAFRQMM-QORHXXSCSA-N
InChi (Click to copy)
InChI=1S/C32H54O2/c1-21(9-12-27(33)34)22-13-18-29(4)23(22)14-19-31(6)25(29)10-11-26-30(5)17-8-16-28(2,3)24(30)15-20-32(26,31)7/h21-26H,8-20H2,1-7H3,(H,33,34)/t21?,22-,23+,24+,25-,26-,29+,30+,31-,32-/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@]([H])(C(CCC(O)=O)C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C

Other Databases

PubChem CID
21145182

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 515.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.98
Molar Refractivity 140.48

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Updated at
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