LIPID MAPS

Structure Database (LMSD)

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Common Name

Viperidinone

Systematic Name

3β,9α,14α-trihydroxy-5α-cholest-7-en-6-one

Synonyms

LM ID

LMST01010541

Formula

C₂₇H₄₄O₄

Exact Mass

Calculate m/z

432.32396

Sum Composition

ST 27:2;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Peniocereus viperinus (#336147)

Magnoliopsida (#3398)

Neue Sterine aus dem Kaktus Wilcoxia viperina,
EurJIC, 1964

DOI: 10.1002/cber.19640971123

String Representations

InChiKey (Click to copy)

VLVFQEPKPIFGQX-FRXXJFEDSA-N

InChi (Click to copy)

InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-10-12-26(30)23-16-22(29)21-15-19(28)9-11-24(21,4)27(23,31)14-13-25(20,26)5/h16-21,28,30-31H,6-15H2,1-5H3/t18-,19+,20-,21-,24+,25-,26-,27-/m1/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@H](C)CCCC(C)C)C)(O)[C@]21C

Other Databases

PubChem CID

152743400

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 456.10

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 5.66

Molar Refractivity 123.90

Admin

Created at

9th May 2023

Updated at