LIPID MAPS

Structure Database (LMSD)

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Common Name

Hyousterone C

Systematic Name

2α,3α,9α,14α,25-pentahydroxy-cholest-4,7-dien-6-one

Synonyms

LM ID

LMST01010552

Formula

C₂₇H₄₂O₆

Exact Mass

Calculate m/z

462.29814

Sum Composition

ST 27:3;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

FTLSNJYQNPACDY-IXPAMECOSA-N

InChi (Click to copy)

InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26-,27-/m1/s1

SMILES (Click to copy)

C1[C@@]2(C)C(C(=O)C=C3[C@]2(O)CC[C@@]2(C)[C@@]3(O)CC[C@]2([H])[C@@H](CCCC(O)(C)C)C)=C[C@H](O)[C@@H]1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Synoicum adareanum (#562745)

Ascidiacea (#7713)

Ecdysteroids from the Antarctic tunicate Synoicum adareanum.,
J Nat Prod, 2007

Pubmed ID: 18039009

Other Databases

PubChem CID

24763069

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 471.04

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.24

Molar Refractivity 127.75

Admin

Created at

12th May 2023

Updated at