(Q27163008)

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

9 October 2016

chemical formula

C₂₄H₄₁NaO₅S

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

9 October 2016

canonical SMILES

CC(CCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

9 October 2016

isomeric SMILES

C[C@H](CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

InChI=1S/C24H42O5S.Na/c1-15(5-4-12-30(27,28)29)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(25)13-16(23)14-21(22)26;/h15-22,25-26H,4-14H2,1-3H3,(H,27,28,29);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24-;/m1./s1

9 October 2016

Identifiers

InChI

1 reference

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

XTWQOSYEUVHDIT-CQRHUGCQSA-M

9 October 2016

InChIKey

2 references

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate (English)

9 October 2016

2 references

3alpha,7alpha-Dihydroxy-5beta-cholane-24-sulfonate (English)

matched by identifier from

9 October 2016

InChIKey

XTWQOSYEUVHDIT-CQRHUGCQSA-M

Reaxys registry number

5375380

1 reference

sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate (English)

9 October 2016

ChEBI ID

90999

mapping relation type

2 references

sodium 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate (English)