CHEBI:221774 - Anacyclamide A9P

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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 Anacyclamide A9P
ChEBI ID CHEBI:221774
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000085646088
Download Molfile XML SDF
Formula C52H79N11O16
Net Charge 0
Average Mass 1114.265
Monoisotopic Mass 1113.57063
InChI InChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey AJQSPEKZRLZWLQ-LCQMPJFHSA-N
SMILES O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1CO)=O)CC(C)C)=O)CC(=O)N)=O)CC(C)C)=O)CCCCN)CC(=O)O)CC(=O)O)CC3=CC=C(OCC=C(C)C)C=C3)CCC2
Metabolite of Species Details
Anabaenaspecies 90 (NCBI:txid46234) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Anacyclamide A9P (CHEBI:221774) is a peptide (CHEBI:16670)
IUPAC Name
2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-18-(carboxymethyl)-3-(hydroxymethyl)-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6,12-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetic acid