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CHEBI:757571 - nerindocianine

Default Structure
ChEBI IDCHEBI:757571
ChEBI Namenerindocianine
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC44H52N2O16S5
Net Charge0
Average Mass1025.233
Monoisotopic Mass1024.19204
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)
InChIKeyFRMYEKPWHJAHIO-UHFFFAOYSA-N
Roles Classification
Application:
vulnerary  A drug used in treating and healing of wounds.
ChEBI Ontology
Outgoing Relation(s)
nerindocianine (CHEBI:757571) has role vulnerary (CHEBI:73336)
nerindocianine (CHEBI:757571) is a indoles (CHEBI:24828)
INNs  Source
nerindocianinaWHO MedNet
nerindocianineWHO MedNet
Synonyms  Source
830-15455ChEMBL
IRDye 800BKChEMBL