(Q27105393)

Ciliatocholic acid (English)

5 October 2016

chemical formula

C₂₆H₄₆NO₇P

1 reference

Ciliatocholic acid (English)

5 October 2016

canonical SMILES

CC(CCC(=O)NCCP(=O)(O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

1 reference

Ciliatocholic acid (English)

5 October 2016

isomeric SMILES

C[C@H](CCC(=O)NCCP(=O)(O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

1 reference

Ciliatocholic acid (English)

InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

5 October 2016

Identifiers

InChI

1 reference

Ciliatocholic acid (English)

BGUPNWPPECTFDP-HZAMXZRMSA-N

5 October 2016

InChIKey

2 references

Ciliatocholic acid (English)

5 October 2016

stated in

ChEBI release 2020-09-01

2 references

N-(2-phosphonoethyl)cholamide (English)

BGUPNWPPECTFDP-HZAMXZRMSA-N

5 October 2016

InChIKey

9 April 2021

https://commonchemistry.cas.org/detail?cas_rn=13222-48-5

1 reference

(2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethyl)phosphonic acid (English)

5 October 2016

1 reference

Ciliatocholic acid (English)

5 October 2016

ChEBI ID

1019

mapping relation type

2 references

N-(2-phosphonoethyl)cholamide (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

1 reference

0 references

DSSTOX compound identifier

0 references

1 reference

N-(2-phosphonoethyl)cholamide (English)