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CHEBI:221997 - Microviridin N1

ChEBI IDCHEBI:221997
ChEBI NameMicroviridin N1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H88N14O22
Net Charge0
Average Mass1465.539
Monoisotopic Mass1464.61976
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NOCC(N)C(=O)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)C[C@H](NC(=O)[C@H](Cc4cnc5ccccc45)NC2=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3
InChIInChI=1S/C69H88N14O22/c1-34(2)25-46-60(91)73-44-11-6-7-23-71-54(86)22-21-45(59(90)80-51(69(101)102)27-37-15-19-40(85)20-16-37)74-62(93)48-29-55(87)103-33-52(81-65(96)53-12-8-24-83(53)67(98)50(79-58(44)89)26-36-13-17-39(84)18-14-36)64(95)77-49(30-56(88)105-35(3)57(66(97)78-46)82-104-32-42(70)68(99)100)63(94)75-47(61(92)76-48)28-38-31-72-43-10-5-4-9-41(38)43/h4-5,9-10,13-20,31,34-35,42,44-53,57,72,82,84-85H,6-8,11-12,21-30,32-33,70H2,1-3H3,(H,71,86)(H,73,91)(H,74,93)(H,75,94)(H,76,92)(H,77,95)(H,78,97)(H,79,89)(H,80,90)(H,81,96)(H,99,100)(H,101,102)/t35-,42?,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,57+/m1/s1
InChIKeyQQIDBHAQAVAKCN-PMTCAQJMSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (24334668)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Microviridin N1 (CHEBI:221997) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(1S,6S,9S,15S,18S,21S,24S,25R,29S,32S,37S)-24-[(2-amino-2-carboxyethoxy)amino]-15-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,40,47-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,41,46-decazatetracyclo[16.16.11.26,29.09,13]heptatetracontane-37-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid