Structure Database (LMSD)

Common Name
Pfaffianol A
Systematic Name
3β,16β-dihydroxyolean-12,20(30)-dien-28-oic acid
Synonyms
LM ID
LMPR0106180034
Formula
C29H44O4
Exact Mass
Calculate m/z
456.32396
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]
Oleanane triterpenoids [PR010615]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pfaffia glomerata (#221785)
Magnoliopsida (#3398)
Brazilian natural medicines. IV. New noroleanane-type triterpene and ecdysterone-type sterol glycosides and melanogenesis inhibitors from the roots of Pfaffia glomerata.,
Chem Pharm Bull (Tokyo), 2010
Pubmed ID: 20460798

String Representations

InChiKey (Click to copy)
ZACYARXXVLYUTK-AZMJEEGDSA-N
InChi (Click to copy)
InChI=1S/C29H44O4/c1-17-9-14-29(24(32)33)19(15-17)18-7-8-21-26(4)12-11-22(30)25(2,3)20(26)10-13-27(21,5)28(18,6)16-23(29)31/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20-,21+,22-,23-,26-,27+,28+,29+/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(=C)CC[C@]5(C(O)=O)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O

Other Databases

PubChem CID
46211310

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 475.70
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.31
Molar Refractivity 130.45

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Created at
9th Jan 2024
Updated at
9th Jan 2024