Structure Database (LMSD)

H H H HO
Common Name
Provitamin D5
Systematic Name
Poriferasta-5,7-dien-3β-ol
Synonyms
  • (3S,24S)-24-ethyl-5,7-cholestadien-3-ol
LM ID
LMST03040003
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D5 and derivatives [ST0304]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
ARVGMISWLZPBCH-JPCZDRPASA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23+,25-,26+,27?,28+,29-/m1/s1
SMILES (Click to copy)
C12=CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C)CC[C@]12[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis of provitamin D5 from plant raw material,
Pharm Chem J, 1979

Other Databases

LIPIDBANK ID
VVD0504
PubChem CID
9547701

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

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Updated at
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