Structure database (LMSD)

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LM IDLMPR0103620002
Common Name(+)-Marmasmic acid
Systematic Name-
Synonyms-
Exact Mass
262.1205 (neutral)    Calculate m/z:
FormulaC15H18O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Isolactarane, merulane, lactarane and marasmane sesquiterpenoids [PR010362]
PubChem CID330358
KEGG IDC09701
CHEBI ID6692
InChIKeyBIUVCPLWWOLECJ-LIHVSQBMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11?,14+,15-/m1/s1
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SMILES
C1(C=O)=C[C@]2([H])CC(C)(C)C[C@]2([H])[C@@]23C[C@@]12C(O)OC3=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
245.86Topological Polar
Surface Area
65.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP1.72Molar
Refractivity
66.24