LIPID MAPS

Structure Database (LMSD)

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Systematic Name

20R,25-epoxy,9β,19-cyclo-lanostan-3β,6α,16β,24α-tetrol

Synonyms

3beta,6alpha,16beta,24alpha-tetrahydroxy-20,25-epoxycycloartane

LM ID

LMST01100065

Formula

C₃₀H₅₀O₅

Exact Mass

Calculate m/z

490.365825

Sum Composition

ST 30:2;O5

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Astragalus pycnocephalus (#339519)

Magnoliopsida (#3398)

Secondary metabolites from the roots of Astragalus zahlbruckneri.,
J Nat Prod, 2001

Pubmed ID: 11575952

String Representations

InChiKey (Click to copy)

VIOYSPVPEAYUTR-UOUCMYEWSA-N

InChi (Click to copy)

InChI=1S/C30H50O5/c1-24(2)20(33)9-11-30-16-29(30)13-12-26(5)23(28(7)10-8-21(34)25(3,4)35-28)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1

SMILES (Click to copy)

C1C[C@@]23C[C@]42CC[C@H](O)C(C)(C)[C@]4([H])[C@@H](O)C[C@@]3([H])[C@]2(C)C[C@H](O)[C@]([H])([C@]3(C)OC(C)(C)[C@@H](O)CC3)[C@@]12C

Other Databases

PubChem CID

21592457

Calculated Physicochemical Properties

Heavy Atoms 35

Rings 6

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 497.35

Topological Polar Surface Area 92.22

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 6.15

Molar Refractivity 137.55

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Created at

10th Jan 2023

Updated at