CHEBI:226912 - Paenialvin C

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ChEBI Name Paenialvin C
ChEBI ID CHEBI:226912
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C89H164N22O21
Net Charge 0
Average Mass 1878.424
Monoisotopic Mass 1877.24414
InChI InChI=1S/C89H164N22O21/c1-45(2)36-60(106-84(127)68(114)44-113)76(119)96-54(19)72(115)101-61(37-46(3)4)77(120)104-64(40-49(9)10)80(123)110-70(53(17)18)86(129)99-58(31-27-35-95-89(93)94)75(118)102-62(38-47(5)6)78(121)105-65(41-50(11)12)81(124)109-69(52(15)16)85(128)98-57(29-22-25-33-91)74(117)103-66(42-51(13)14)82(125)111-71-55(20)132-88(131)59(30-23-26-34-92)100-73(116)56(28-21-24-32-90)97-83(126)67(43-112)108-79(122)63(39-48(7)8)107-87(71)130/h45-71,112-114H,21-44,90-92H2,1-20H3,(H,96,119)(H,97,126)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,118)(H,103,117)(H,104,120)(H,105,121)(H,106,127)(H,107,130)(H,108,122)(H,109,124)(H,110,123)(H,111,125)(H4,93,94,95)/t54-,55?,56?,57?,58-,59?,60?,61?,62?,63?,64?,65?,66?,67-,68?,69-,70-,71+/m1/s1
InChIKey KEBYERZOFUUDMO-ZDRLJBJWSA-N
SMILES O=C1OC([C@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)C(NC(=O)C(O)CO)CC(C)C)C)CC(C)C)CC(C)C)C(C)C)CCCNC(=N)N)CC(C)C)CC(C)C)C(C)C)CCCCN)CC(C)C)C(=O)NC(C(=O)N[C@@H](C(NC(C(NC1CCCCN)=O)CCCCN)=O)CO)CC(C)C)C
Metabolite of Species Details
Paenibacillus alvei DSM 29 (NCBI:txid1206781) 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 Paenialvin C (CHEBI:226912) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
6-amino-N-[1-[[(9R,15S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
Manual Xref Database
78445626 ChemSpider
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