LIPID MAPS

Structure Database (LMSD)

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Systematic Name

2β,6β-Dihydroxy-5α-methoxyergosta-7,22-diene

Synonyms

LM ID

LMST01031313

Formula

C₂₉H₄₈O₃

Exact Mass

Calculate m/z

444.360345

Sum Composition

ST 29:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OQELOAWIDHUNTF-VQFLSLSASA-N

InChi (Click to copy)

InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(31)29(32-7)15-12-21(30)17-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21+,23+,24-,25-,26+,27+,28+,29-/m0/s1

SMILES (Click to copy)

C1[C@H](O)CC[C@]2(OC)[C@H](O)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Chloranthus multistachys (#108430)

Magnoliopsida (#3398)

Two new polyhydroxysterols produced by Fusarium solani, an endophytic fungus from Chloranthus multistachys.,
Nat Prod Res, 2016

Pubmed ID: 27000714

Other Databases

PubChem CID

139585815

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 481.91

Topological Polar Surface Area 49.69

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 7.01

Molar Refractivity 132.68

Admin

Created at

6th Apr 2023

Updated at