Structure Database (LMSD)

Systematic Name
campest-22E-en-3β,4β,5α,6α,8β,14α,15α,25,28-nonol
Synonyms
  • 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol
LM ID
LMST01031079
Formula
C28H48O9
Exact Mass
Calculate m/z
528.329835
Sum Composition
ST 28:1;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Archaster typicus (#136937)
Asteroidea (#7588)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
HLYVWVNIGBGPKS-ALUWKOBPSA-N
InChi (Click to copy)
InChI=1S/C28H48O9/c1-15(6-7-16(14-29)23(2,3)34)17-12-20(31)28(37)24(17,4)11-9-19-25(5)10-8-18(30)22(33)27(25,36)21(32)13-26(19,28)35/h6-7,15-22,29-37H,8-14H2,1-5H3/b7-6+/t15-,16+,17-,18+,19-,20+,21+,22+,24-,25-,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](CO)C(O)(C)C)C[C@H](O)[C@@]4(O)[C@]3(O)C[C@H](O)[C@@]2(O)[C@@H](O)[C@@H](O)C1

Other Databases

PubChem CID
14354217

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 519.99
Topological Polar Surface Area 182.07
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 9
logP 2.41
Molar Refractivity 139.54

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Created at
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Updated at
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