LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(22E,24R)-7α-methoxy-5α,6α-epoxyergosta-8(14),22-diene-3β,15β-diol

Synonyms

LM ID

LMST01031179

Formula

C₂₉H₄₆O₄

Exact Mass

Calculate m/z

458.33961

Sum Composition

ST 29:3;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Talaromyces stipitatus (#28564)

Eurotiomycetes (#147545)

Five undescribed steroids from Talaromyces stipitatus and their cytotoxic activities against hepatoma cell lines.,
Phytochemistry, 2021

Pubmed ID: 34087503

String Representations

InChiKey (Click to copy)

RINGWHDHAOOLJG-KQVGRPCUSA-N

InChi (Click to copy)

InChI=1S/C29H46O4/c1-16(2)17(3)8-9-18(4)21-14-22(31)24-23-20(11-12-27(21,24)5)28(6)13-10-19(30)15-29(28)26(33-29)25(23)32-7/h8-9,16-22,25-26,30-31H,10-15H2,1-7H3/b9-8+/t17-,18+,19-,20-,21+,22+,25-,26-,27+,28+,29-/m0/s1

SMILES (Click to copy)

C1C[C@H](O)C[C@]23O[C@H]2[C@@H](OC)C2=C4[C@H](O)C[C@]([H])([C@]([H])(C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]2([H])[C@@]13C

Other Databases

PubChem CID

171118701

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 478.34

Topological Polar Surface Area 62.22

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.71

Molar Refractivity 133.20

Admin

Created at

17th Jun 2021

Updated at