LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Spectasterone A

Systematic Name

2β,3β,5β,11α,14α,20R,22R-heptahydroxy-cholesta-6,12-dione

Synonyms

LM ID

LMST01010619

Formula

C₂₇H₄₄O₉

Exact Mass

Calculate m/z

512.298535

Sum Composition

ST 27:2;O9

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ANZLYZLMZKPPID-NNAYSHAKSA-N

InChi (Click to copy)

InChI=1S/C27H44O9/c1-13(2)6-7-18(30)25(5,34)17-8-9-26(35)14-10-19(31)27(36)12-16(29)15(28)11-23(27,3)20(14)21(32)22(33)24(17,26)4/h13-18,20-21,28-30,32,34-36H,6-12H2,1-5H3/t14-,15+,16-,17+,18-,20-,21+,23-,24+,25-,26-,27-/m1/s1

SMILES (Click to copy)

[C@@]12([H])CC([C@]3(O)C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])[C@H](O)C(=O)[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)[C@H](O)CCC(C)C)[H])=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Ajuga spectabilis (#1586319)

Magnoliopsida (#3398)

Ecdysteroids from the Korean Endemic Species Ajuga spectabilis with Activities against Glucocorticoid Receptors and 11β-Hydroxysteroid Dehydrogenase Type 1.,
ACS Omega, 2023

Pubmed ID: 37521666