LIPID MAPS

Structure Database (LMSD)

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Common Name

Atrotosterone B

Systematic Name

22R,23R-epoxy-2β,3β,11α,14α,20R,pentahydroxy-24-methyl-5β-cholest-7-en-6-one

Synonyms

LM ID

LMST01031322

Formula

C₂₈H₄₄O₇

Exact Mass

Calculate m/z

492.308705

Sum Composition

ST 28:3;O7

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

XOURWYNWSRJWSE-ZBWNNZAISA-N

InChi (Click to copy)

InChI=1S/C28H44O7/c1-13(2)14(3)23-24(35-23)27(6,33)21-7-8-28(34)16-10-17(29)15-9-18(30)19(31)11-25(15,4)22(16)20(32)12-26(21,28)5/h10,13-15,18-24,30-34H,7-9,11-12H2,1-6H3/t14?,15-,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1

SMILES (Click to copy)

C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]([H])([C@H](O)C[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@@H]3O[C@@H]3C(C)C(C)C)C)[C@]21C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Tapinella atrotomentosa (#72122)

Agaricomycetes (#155619)

New ergostane type ecdysteroids from fungi. Ecdysteroid constituents of mushroom Paxillus atrotomentosus,
Tetrahedron, 1998

DOI: 10.1016/S0040-4020(97)10373-8

Other Databases

PubChem CID

101935916

Calculated Physicochemical Properties

Heavy Atoms 35

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 487.41

Topological Polar Surface Area 130.75

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 7

logP 3.98

Molar Refractivity 132.70

Admin

Created at

6th Jun 2023

Updated at