Paenialvin D (CHEBI:226917)

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CHEBI:226917 - Paenialvin D

ChEBI ID	CHEBI:226917
ChEBI Name	Paenialvin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C91H170N22O22
Net Charge	0
Average Mass	1924.493
Monoisotopic Mass	1923.28601
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](C(=O)NC(CC(C)C)C(=O)N[C@H](C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)C(C)O)C(C)O)C(C)C
InChI	InChI=1S/C91H170N22O22/c1-22-54(18)71(111-82(126)66(42-50(10)11)107-79(123)63(39-47(4)5)103-74(118)55(19)98-78(122)62(38-46(2)3)108-85(129)69(117)45-114)87(131)100-60(33-29-37-97-91(95)96)77(121)104-64(40-48(6)7)80(124)106-65(41-49(8)9)81(125)110-70(53(16)17)86(130)99-59(31-24-27-35-93)76(120)105-67(43-51(12)13)83(127)113-73(57(21)116)89(133)109-68(44-52(14)15)84(128)112-72(56(20)115)88(132)101-58(30-23-26-34-92)75(119)102-61(90(134)135)32-25-28-36-94/h46-73,114-117H,22-45,92-94H2,1-21H3,(H,98,122)(H,99,130)(H,100,131)(H,101,132)(H,102,119)(H,103,118)(H,104,121)(H,105,120)(H,106,124)(H,107,123)(H,108,129)(H,109,133)(H,110,125)(H,111,126)(H,112,128)(H,113,127)(H,134,135)(H4,95,96,97)/t54?,55-,56?,57?,58?,59?,60-,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71+,72+,73+/m1/s1
InChIKey	ADWNNLGWJIZCSE-BGVWCYQESA-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 D (CHEBI:226917) is a peptide (CHEBI:16670)

IUPAC Name
6-amino-2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[6-amino-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]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoic acid

IUPAC Name

6-amino-2-[[6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[6-amino-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]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoic acid

Manual Xrefs	Databases
78445627	ChemSpider