Structure Database (LMSD)

Common Name
Provitamin D6
Systematic Name
Poriferasta-5,7,22E-trien-3β-ol
Synonyms
  • (22E)-(3S,24R)-24-ethyl-5,7,22-cholestatrien-3-ol
LM ID
LMST03050002
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D6 and derivatives [ST0305]

String Representations

InChiKey (Click to copy)
OQMZNAMGEHIHNN-NQQDDHEESA-N
InChi (Click to copy)
InChI=1S/C29H46O/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/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/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)/C=C/[C@H](CC)C(C)C)CC[C@]12[H]

Other Databases

LIPIDBANK ID
VVD0489
PubChem CID
9547703

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.69
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.01
Molar Refractivity 128.61

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Created at
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Updated at
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