Structure Database (LMSD)

Common Name
Pfaffic acid
Systematic Name
Synonyms
LM ID
LMPR0106250001
Formula
C29H44O3
Exact Mass
Calculate m/z
440.329045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Other triterpenoids [PR010625]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hebanthe paniculata (#451948)
Magnoliopsida (#3398)
Pfaffic acid, a novel nortriterpene from Pfaffia paniculata Kuntze,
Tetrahedron Letts, 1983

String Representations

InChiKey (Click to copy)
AXDBORJNOUXIBC-FZVIGMKHSA-N
InChi (Click to copy)
InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1
SMILES (Click to copy)
O=C([C@]12CC[C@]3(C)C[C@H]1C1=CC[C@]4([H])[C@@]5(C)CC[C@@H](C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]1(C)C[C@]23[H])O)O

Other Databases

KEGG ID
C08965
CHEBI ID
8036
PubChem CID
441936

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 457.19
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.74
Molar Refractivity 126.39

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Created at
-
Updated at
19th Dec 2020