Structure Database (LMSD)

HO H H H HO H H
Common Name
Saoussazine
Systematic Name
24-methyl-poriferast-5-en-3β,28-diol
Synonyms
  • 24S-methyl-24-(1'-hydroxyethyl)-cholest-5-en-3beta-ol
LM ID
LMST01040179
Formula
C30H52O2
Exact Mass
Calculate m/z
444.39673
Sum Composition
ST 30:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
HRCHPDUKKJFTMC-LIHZXWKSSA-N
InChi (Click to copy)
InChI=1S/C30H52O2/c1-19(2)28(5,21(4)31)15-12-20(3)25-10-11-26-24-9-8-22-18-23(32)13-16-29(22,6)27(24)14-17-30(25,26)7/h8,19-21,23-27,31-32H,9-18H2,1-7H3/t20-,21?,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@](C)(C(O)C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cystoseira compressa (#590111)
Phaeophyceae (#2870)
Marine natural products.,
Nat Prod Rep, 2011
Pubmed ID: 21152619

Other Databases

PubChem CID
52931394

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 493.06
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.96
Molar Refractivity 135.25

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Updated at
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