5beta-scymnol sulfate(1-) (Q27126126)

5beta-Scymnol sulfate (English)

6 October 2016

chemical formula

C₂₇H₄₇O₉S⁻

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CCC(C(CO)COS(=O)(=O)[O-])O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

1 reference

5beta-Scymnol sulfate (English)

6 October 2016

isomeric SMILES

C[C@H](CC[C@H](C(CO)COS(=O)(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

1 reference

5beta-Scymnol sulfate (English)

InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1

6 October 2016

Identifiers

InChI

1 reference

5beta-Scymnol sulfate (English)

JKUSPYUETNXNRO-JWBDLDPOSA-M

6 October 2016

InChIKey

2 references

5beta-Scymnol sulfate (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3alpha,5beta,7alpha,9xi,12alpha,24R)-3,7,12,24,26-Pentahydroxycholestan-27-yl sulfate (English)

6 October 2016

2 references

5beta-Scymnol sulfate (English)

matched by identifier from

6 October 2016

InChIKey

JKUSPYUETNXNRO-JWBDLDPOSA-M

Reaxys registry number

7697279

1 reference

5beta-scymnol sulfate(1-) (English)

6 October 2016

ChEBI ID

58808

mapping relation type

2 references

5beta-scymnol sulfate(1-) (English)