LIPID MAPS

Structure Database (LMSD)

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Common Name

Paxillosterone 20,22-p-BzOH acetal

Systematic Name

2β,3β,11α,14α,20R-pentahydroxy-20,22-[(4-hydroxybenzylidene)bis(oxy)]-24-methyl-5β-cholest-7-en-6-one

Synonyms

LM ID

LMST01031319

Formula

C₃₅H₅₀O₉

Exact Mass

Calculate m/z

614.345485

Sum Composition

ST 35:7;O9

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

CCUHDLIIVDDRTB-LAPRSRFCSA-N

InChi (Click to copy)

InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30?,31-,32+,33?,34+,35+/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@]3(OC(C4=CC=C(O)C=C4)O[C@@H]3CC(O)(C)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

15839568

Calculated Physicochemical Properties

Heavy Atoms 44

Rings 6

Aromatic Rings 1

Rotatable Bonds 5

Van der Waals Molecular Volume 594.91

Topological Polar Surface Area 161.05

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 9

logP 5.54

Molar Refractivity 164.70

Admin

Created at

5th Jun 2023

Updated at