LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

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

Admin

Created at

11th Jan 2022

Updated at