(Q105182301)

English

[(2S,3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-(5-Ethyl-6-methylhept-6-en-2-yl)-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate

1 reference

based on heuristic

inferred from SMILES

mass

558.32263956 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₅₀O₈S

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canonical SMILES

O=S(=O)(O)OC1CC2(C)C(CCC3C2CCC4(CO)C3C(O)CC4(O)C(C)CCC(C(=C)C)CC)CC1O

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isomeric SMILES

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

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found in taxon

Echinoclathria subhispida

1 reference

stated in

Echinoclasterol sulfate phenethylammonium salt, a unique steroid sulfate from the marine sponge, Echinoclathria subhispida

Identifiers

InChI

InChI=1S/C29H50O8S/c1-6-19(17(2)3)8-7-18(4)29(33)14-24(32)26-21-10-9-20-13-23(31)25(37-38(34,35)36)15-27(20,5)22(21)11-12-28(26,29)16-30/h18-26,30-33H,2,6-16H2,1,3-5H3,(H,34,35,36)/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1

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InChIKey

NNTBGNQQDSXYRS-CBGZDKASSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NNTBGNQQDSXYRS-CBGZDKASSA-N

(Q105182301)

[(2S,3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate

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Identifiers

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