LIPID MAPS

Structure Database (LMSD)

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Common Name

7-Dehydrocholesterol-3-sulfate ester

Systematic Name

cholesta-5,7-dien-3β-ol 3-sulfate

Synonyms

LM ID

LMST03010067

Formula

C₂₇H₄₄O₄S

Exact Mass

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464.296032

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

NKPUIOFQRISSOL-DDPQNLDTSA-N

InChi (Click to copy)

InChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1

SMILES (Click to copy)

C12=CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]21[H]

Other Databases

CHEBI ID

183157

PubChem CID

3080672

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 7

Van der Waals Molecular Volume 474.61

Topological Polar Surface Area 63.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 8.67

Molar Refractivity 129.86

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