stercobilin (Q422863)

German Wikipedia

mass

594.341735192 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₆N₄O₆

2 references

CCC1C(C(=O)NC1CC2=NC(=CC3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C

1 reference

https://reactome.org/PathwayBrowser/#/R-HSA-1430728&DTAB=MT

PubChem

isomeric SMILES

C(\C1=C(CCC(O)=O)C(C)=C(C[C@H]2[C@H](CC)[C@@H](C)C(=O)N2)N1)=C\3/C(CCC(O)=O)=C(C)C(C[C@H]4[C@H](C)[C@@H](CC)C(=O)N4)=N3

1 reference

1 reference

0 references

0 references

0 references

Stercobilin

0 references

Identifiers

InChI

InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b29-15+

1 reference

InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

PubChem

1 reference

InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1

1 reference

SciFinder

TYOWQSLRVAUSMI-WKULSOCRSA-N

1 reference

PubChem

2 references

ChEBI release 2020-09-01

DEEUSUJLZQQESV-UHFFFAOYSA-N

SciFinder

1 reference

CAS Registry Number

34217-90-8

1 reference

https://commonchemistry.cas.org/detail?cas_rn=34217-90-8

10 April 2021

PubChem CID

5280818

1 reference

German Wikipedia

5486460

1 reference

44457542

1 reference

Reaxys registry number

5326728

0 references

ChEBI ID

29023

mapping relation type

exact match

3 references

French Wikipedia

International Chemical Identifier

InChI

InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1

SureChEMBL ID

SCHEMBL473099

2 references

based on heuristic

inferred from InChIKey

splash10-0002-1409440000-d6ece28c09b1941c96ca

SPLASH

0 references

DSSTox substance ID

DTXSID00885576

1 reference

DSSTOX compound identifier

0 references

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.047.155

retrieved

27 December 2018

title

(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid (English)

quotation

CAS no.: 34217-90-8 (English)

ECHA Substance Infocard ID

100.047.155

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.047.155

retrieved

27 December 2018

title

(2R,3R,4S,16S,17R,18R)-3,18-diethyl-1,2,3,4,5,15,16,17,18,19,22,24-dodecahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid (English)

quotation

CAS no.: 34217-90-8 (English)

Human Metabolome Database ID

HMDB0004159

0 references

HMDB0240259

2 references

based on heuristic

inferred from InChIKey