Structure Database (LMSD)

H H H HO H H
Common Name
Sutinasterol
Systematic Name
26,26-dimethyl-5α-stigmasta-7,25(27)-dien-3β-ol
Synonyms
  • 24R-ethyl-26,26-dimethyl-3beta-hydroxycholesta-7,25(27)-diene
LM ID
LMST01040170
Formula
C31H52O
Exact Mass
Calculate m/z
440.401815
Sum Composition
ST 31:2;O
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)
ALRMQDKADQHRGT-BARFHZGGSA-N
InChi (Click to copy)
InChI=1S/C31H52O/c1-8-23(22(5)20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(32)15-17-30(24,6)29(26)16-18-31(27,28)7/h12,20-21,23-25,27-29,32H,5,8-11,13-19H2,1-4,6-7H3/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(=C)C(C)C)CC[C@@]4([H])C3=CC[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Xestospongia (#2627677)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
5492463

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 498.93
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.87
Molar Refractivity 137.87

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Created at
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Updated at
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