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- ChemComp-C3S: CHOLEST-5-EN-3-YL HYDROGEN SULFATE -

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Basic information

EntryDatabase: PDB chemical components / ID: C3S
NameName: cholest-5-en-3-yl hydrogen sulfate / Synonyms: CHOLESTEROL-SULFATE

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Chemical information

Composition
Formula: C27H46O4S / Number of atoms: 78 / Formula weight: 466.717 / Formal charge: 0
Others

1s0x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3S / Model coordinates PDB-ID: 1S0X
History
Create componentJan 23, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

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InChI

InChI 1.03InChI=1S/C27H46O4S/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

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InChIKey

InChI 1.03BHYOQNUELFTYRT-DPAQBDIFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate
OpenEye OEToolkits 1.5.0[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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