Structure Database (LMSD)

Common Name
4alpha-carboxy-zymosterol
Systematic Name
4α-carboxy-5α-cholesta-8,24-dien-3β-ol
Synonyms
LM ID
LMST01010152
Formula
C28H44O3
Exact Mass
Calculate m/z
428.329046
Sum Composition
ST 28:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Saccharomyces cerevisiae (#4932)
Saccharomycetes (#4891)
Interactions of the ergosterol biosynthetic pathway with other lipid pathways.,
Biochem Soc Trans, 2005
Pubmed ID: 16246076

String Representations

InChiKey (Click to copy)
JHIWIFRQJXLNEU-CEDIQTLQSA-N
InChi (Click to copy)
InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/t18-,20-,21?,23+,24+,25+,27-,28-/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@H](C(O)=O)[C@@H](O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C)/C)CCC21

Other Databases

HMDB ID
HMDB0062385
CHEBI ID
169039
PubChem CID
42608397

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.97
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.05
Molar Refractivity 126.12

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Updated at
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