LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,12β,14α,20S,25-pentahydroxy-5β-cholest-7-en-6-one

Synonyms

LM ID

LMST01010623

Formula

C₂₇H₄₄O₆

Exact Mass

Calculate m/z

464.31379

Sum Composition

ST 27:2;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Helleborus niger (#171896)

Magnoliopsida (#3398)

Steroidal constituents in the whole plants of Helleborus niger and their cytotoxic activity in vitro.,
Phytochemistry, 2024

Pubmed ID: 39260588

String Representations

InChiKey (Click to copy)

DQDGVCJBZFOCSZ-XZXCFXDYSA-N

InChi (Click to copy)

InChI=1S/C27H44O6/c1-23(2,31)9-6-10-25(4,32)21-8-12-27(33)18-14-20(29)19-13-16(28)7-11-24(19,3)17(18)15-22(30)26(21,27)5/h14,16-17,19,21-22,28,30-33H,6-13,15H2,1-5H3/t16-,17+,19+,21-,22-,24-,25+,26+,27-/m1/s1

SMILES (Click to copy)

C12=CC([C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)CCCC(O)(C)C)[H])=O

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 473.68

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.32

Molar Refractivity 127.77

Admin

Created at

18th Oct 2024

Updated at