Structure Database (LMSD)

Systematic Name
3,4-seco-urs-20(30)-en-3-oic acid
Synonyms
LM ID
LMPR0106180033
Formula
C30H50O2
Exact Mass
Calculate m/z
442.38108
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]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asclepias curassavica (#52823)
Magnoliopsida (#3398)
Cytotoxic principles from the formosan milkweed, Asclepias curassavica.,
J Nat Prod, 2005
Pubmed ID: 16252914

String Representations

InChiKey (Click to copy)
CXSHYRUNEXVKRX-OBHNEMDBSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-19(2)22-10-16-29(7)23(28(22,6)18-13-25(31)32)12-17-30(8)24(29)11-15-27(5)14-9-20(3)21(4)26(27)30/h19,21-24,26H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24-,26-,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3(C)[C@@]4([H])[C@@H](C)C(=C)CC[C@]4(C)CC[C@@]3([H])[C@]1(C)CC[C@@H](C(C)C)[C@]2(C)CCC(=O)O

Other Databases

PubChem CID
11640793

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 490.42
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.36
Molar Refractivity 133.34

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Created at
11th Jan 2022
Updated at
11th Jan 2022