(Q105113852)

English

[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

1 reference

based on heuristic

inferred from SMILES

mass

658.215139912 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₆O₁₂S₃

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canonical SMILES

O=S(=O)(O)OC1CC2C(OS(=O)(=O)O)CC3C4CCC(C(C=CCC(C)C)C)C4(C)CCC3C2(C)CC1OS(=O)(=O)O

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isomeric SMILES

CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C

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found in taxon

Cymbastela coralliophila

1 reference

stated in

New polar steroids from the sponges Trachyopsis halichondroides and Cymbastela coralliophila

Identifiers

InChI

InChI=1S/C27H46O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h6,8,16-25H,7,9-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b8-6+/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1

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InChIKey

IIZURXGMQVVTPL-WXLDJKQTSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105113852)

[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Statements

Identifiers

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