LIPID MAPS

Structure Database (LMSD)

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Common Name

Ajugacetalsterone A

Systematic Name

Synonyms

LM ID

LMST01160068

Formula

C₂₉H₄₆O₈

Exact Mass

Calculate m/z

522.31927

Sum Composition

ST 29:3;O8

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Ajuga nipponensis (#984302)

Magnoliopsida (#3398)

New phytoecdysteroids from cultured plants of Ajuga nipponensis Makino.,
Steroids, 2007

Pubmed ID: 17210166

String Representations

InChiKey (Click to copy)

AKXMZHOEQJMPAT-VLEQWJEQSA-N

InChi (Click to copy)

InChI=1S/C29H46O8/c1-6-28(35)14-23(37-24(33)15(28)2)27(5,34)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-25(18,3)16(17)7-9-26(22,29)4/h11,15-16,18,20-24,31-36H,6-10,12-14H2,1-5H3/t15-,16+,18+,20-,21+,22+,23-,24+,25-,26-,27-,28-,29-/m1/s1

SMILES (Click to copy)

C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]4(O)CC[C@]([H])([C@@](C)(O)[C@H]5C[C@](O)(CC)[C@@H]([C@@H](O)O5)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

102402815

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 5

Aromatic Rings

Rotatable Bonds 3

Van der Waals Molecular Volume 513.50

Topological Polar Surface Area 149.75

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 8

logP 3.83

Molar Refractivity 138.55

Admin

Created at

1st Dec 2023

Updated at