Structure database (LMSD)

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LM IDLMPR04000030
Common NameBishomohopanoic acid
Systematic Name17β(H),21β(H)-bishomohopanoic acid
Synonyms-
Exact Mass
470.4124 (neutral)    Calculate m/z:
FormulaC32H54O2
CategoryPrenol Lipids [PR]
Main ClassHopanoids [PR04]
Sub Class-
PubChem Compound ID (CID)21145182
InChIKeyUSTPZHFXAFRQMM-QORHXXSCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)/t2
1?,22-,23+,24+,25-,26-,29+,30+,31-,32-/m1/s1
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@H](CC[C@@]1
2C)C(C)CCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
515.30Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP8.98Molar
Refractivity
140.48    
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