Paenialvin B (CHEBI:226908)

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CHEBI:226908 - Paenialvin B

ChEBI ID	CHEBI:226908
ChEBI Name	Paenialvin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C90H166N22O20
Net Charge	0
Average Mass	1876.452
Monoisotopic Mass	1875.26488
SMILES	CCC(C)[C@H](NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)C(CC(C)C)NC(=O)C(O)CO)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@@H]1C(=O)NC(CC(C)C)C(=O)N[C@H](C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)OC1C)C(C)C
InChI	InChI=1S/C90H166N22O20/c1-22-54(18)71(111-83(125)67(43-51(12)13)107-80(122)64(40-48(6)7)103-74(116)56(20)98-78(120)62(38-46(2)3)108-85(127)69(114)45-113)87(129)101-60(33-29-37-96-90(94)95)77(119)104-65(41-49(8)9)81(123)106-66(42-50(10)11)82(124)110-70(53(16)17)86(128)100-59(31-24-27-35-92)76(118)105-68(44-52(14)15)84(126)112-72-57(21)132-89(131)61(32-25-28-36-93)102-75(117)58(30-23-26-34-91)99-73(115)55(19)97-79(121)63(39-47(4)5)109-88(72)130/h46-72,113-114H,22-45,91-93H2,1-21H3,(H,97,121)(H,98,120)(H,99,115)(H,100,128)(H,101,129)(H,102,117)(H,103,116)(H,104,119)(H,105,118)(H,106,123)(H,107,122)(H,108,127)(H,109,130)(H,110,124)(H,111,125)(H,112,126)(H4,94,95,96)/t54?,55-,56-,57?,58?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71+,72+/m1/s1
InChIKey	NGHWISNXEIEDJE-GZEKDRQBSA-N

Species of Metabolite	Component	Source	Comments
Paenibacillus alvei DSM 29 (ncbitaxon:1206781)	-	PubMed (29760411)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Paenialvin B (CHEBI:226908) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
6-amino-N-[1-[[(9R,15S)-3,6-bis(4-aminobutyl)-9,16-dimethyl-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-[[(2S)-2-[[2-[[2-[[(2R)-2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

IUPAC Name

6-amino-N-[1-[[(9R,15S)-3,6-bis(4-aminobutyl)-9,16-dimethyl-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-[[(2S)-2-[[2-[[2-[[(2R)-2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

Manual Xrefs	Databases
78445625	ChemSpider