LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,14α,20R,22R,25-pentahydroxy-5β-cholest-7-ene-6,12-dione

Synonyms

LM ID

LMST01010624

Formula

C₂₇H₄₂O₇

Exact Mass

Calculate m/z

478.293055

Sum Composition

ST 27:3;O7

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)

VDKDAMDYFMHXPX-XHMGLUPHSA-N

InChi (Click to copy)

InChI=1S/C27H42O7/c1-23(2,32)9-8-21(30)26(5,33)20-7-11-27(34)17-13-19(29)18-12-15(28)6-10-24(18,3)16(17)14-22(31)25(20,27)4/h13,15-16,18,20-21,28,30,32-34H,6-12,14H2,1-5H3/t15-,16+,18+,20+,21-,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])CC(=O)[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)CCC(O)(C)C)[H])=O

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 479.83

Topological Polar Surface Area 135.29

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 7

logP 3.49

Molar Refractivity 128.16

Admin

Created at

18th Oct 2024

Updated at