CHEBI:198303 - Micropeptin SD1002

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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 Micropeptin SD1002
ChEBI ID CHEBI:198303
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C51H70N8O13
Net Charge 0
Average Mass 1003.164
Monoisotopic Mass 1002.50623
InChI InChI=1S/C51H70N8O13/c1-8-10-11-16-39(61)53-37(25-41(63)64)46(66)57-43-29(6)72-51(71)42(27(3)4)56-47(67)38(24-31-26-52-34-15-13-12-14-33(31)34)58(7)50(70)44(28(5)9-2)59-40(62)22-21-35(49(59)69)54-45(65)36(55-48(43)68)23-30-17-19-32(60)20-18-30/h12-15,17-20,26-29,35-38,40,42-44,52,60,62H,8-11,16,21-25H2,1-7H3,(H,53,61)(H,54,65)(H,55,68)(H,56,67)(H,57,66)(H,63,64)/t28-,29+,35-,36?,37-,38-,40+,42-,43-,44-/m0/s1
InChIKey AWYLSHUAIRJXQH-SBGJJPBUSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CC(=O)O)C(=O)NC(C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC=3C4=C(C=CC=C4)NC3)C)=O)[C@H](CC)C)C2=O)O)CC5=CC=C(O)C=C5)C
Metabolite of Species Details
Cyanobacterium (NCBI:txid102234) See: DOI
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 Micropeptin SD1002 (CHEBI:198303) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-4-[[(2S,5S,8S,11R,12S,18S,21R)-2-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Manual Xref Database
78436341 ChemSpider
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