Structure Database (LMSD)

O O HO O H H
Common Name
(+)-Marmasmic acid
Systematic Name
Synonyms
LM ID
LMPR0103620002
Formula
C15H18O4
Exact Mass
Calculate m/z
262.12051
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Isolactarane, merulane, lactarane and marasmane sesquiterpenoids [PR010362]

String Representations

InChiKey (Click to copy)
BIUVCPLWWOLECJ-LIHVSQBMSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(C=O)=C[C@]2([H])CC(C)(C)C[C@]2([H])[C@@]23C[C@@]12C(O)OC3=O

References

Other Databases

KEGG ID
C09701
CHEBI ID
6692
PubChem CID
330358

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 245.86
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 1.72
Molar Refractivity 66.24

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Created at
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Updated at
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