LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

Kancollosterone

Systematic Name

2β,3β,14α,20R,22R,26-hexahydroxy-5β-ergost-7,24(28)-dien-6-one

Synonyms

LM ID

LMST01031328

Formula

C₂₈H₄₄O₆

Exact Mass

Calculate m/z

476.313791

Sum Composition

ST 28:3;O6

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Chenopodium quinoa (#63459)

Magnoliopsida (#3398)

Nutritional and antinutritional composition of Kancolla seeds: an interesting and underexploited andine food plant,
Food Chem, 2005

DOI: 10.1016/j.foodchem.2004.07.008

String Representations

InChiKey (Click to copy)

PFMJDOCCGGYSCT-VIKQKXAESA-N

InChi (Click to copy)

InChI=1S/C28H44O6/c1-15(16(2)14-29)10-22(30)17(3)18-7-9-28(34)20-11-23(31)21-12-24(32)25(33)13-26(21,4)19(20)6-8-27(18,28)5/h11,16-19,21-22,24-25,29-30,32-34H,1,6-10,12-14H2,2-5H3/t16?,17-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1

SMILES (Click to copy)

C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](O)CC(=C)C(C)CO)[H])=O

Other Databases

PubChem CID

171117811

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 488.34

Topological Polar Surface Area 118.22

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 6

logP 4.19

Molar Refractivity 132.16

Admin

Created at

4th Oct 2023

Updated at