LIPID MAPS

Structure Database (LMSD)

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Common Name

5-deoxykaladasterone

Systematic Name

2β,3β,14α,20R,22R-pentahydroxy-cholesta-7,9(11)-dien-6-one

Synonyms

Dacryhainansterone

LM ID

LMST01010473

Formula

C₂₇H₄₂O₆

Exact Mass

Calculate m/z

462.29814

Sum Composition

ST 27:3;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

HHSAPBUKXSETPT-ZTUUSGHWSA-N

InChi (Click to copy)

InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-23,29-33H,6-7,9-11,13-14H2,1-5H3/t18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

SMILES (Click to copy)

C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3C(=CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(C)C)C)[C@]21C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Rhaponticum carthamoides (#362630)

Magnoliopsida (#3398)

Ecdysteroids from Leuzea carthamoides,
Phytochemistry, 1988

DOI: 10.1016/0031-9422(88)84085-8

Other Databases

PubChem CID

13829647

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 471.04

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.09

Molar Refractivity 127.68

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Created at

21st Jun 2021

Updated at