CHEBI:230095 - Dpvdavp

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Dpvdavp
ChEBI ID CHEBI:230095
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H69N13O11S2
Net Charge 0
Average Mass 1068.280
Monoisotopic Mass 1067.46809
InChI InChI=1S/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)
InChIKey CKIJDBDQGBFBFJ-UHFFFAOYSA-N
SMILES S1SC(CC(=O)NC(C(=O)NC(C(=O)NC(C(C)C)C(=O)NC(C(=O)NC(C(=O)N2C(CCC2)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)C1)CC(=O)N)CC3=CC=CC=C3)CC4=CC=C(O)C=C4)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing Dpvdavp (CHEBI:230095) is a organic molecular entity (CHEBI:50860)
IUPAC Name
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Manual Xrefs Databases
2339124 ChemSpider
HMDB0251616 HMDB
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