Acyclolaxaphycin B3 (CHEBI:227776)

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CHEBI:227776 - Acyclolaxaphycin B3

ChEBI ID	CHEBI:227776
ChEBI Name	Acyclolaxaphycin B3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C65H116N14O21
Net Charge	0
Average Mass	1429.720
Monoisotopic Mass	1428.84395
SMILES	CCCCCCC[C@H](CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](O)C(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](C)N)[C@@H](O)C(C)C)[C@@H](O)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChI	InChI=1S/C65H116N14O21/c1-16-18-19-20-21-22-37(26-43(84)72-44(30(5)6)58(92)77-49(65(99)100)52(86)32(9)10)69-59(93)45(35(13)80)73-56(90)40(25-29(3)4)71-57(91)41-27-38(82)28-79(41)64(98)46(36(14)81)74-61(95)48(53(87)54(68)88)76-62(96)50(33(11)17-2)78(15)63(97)39(23-24-42(67)83)70-60(94)47(51(85)31(7)8)75-55(89)34(12)66/h29-41,44-53,80-82,85-87H,16-28,66H2,1-15H3,(H2,67,83)(H2,68,88)(H,69,93)(H,70,94)(H,71,91)(H,72,84)(H,73,90)(H,74,95)(H,75,89)(H,76,96)(H,77,92)(H,99,100)/t33-,34-,35+,36+,37+,38+,39-,40+,41-,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+/m0/s1
InChIKey	MUWFHYABJJYNIW-SEHVFAGVSA-N

Species of Metabolite	Component	Source	Comments
Anabaena torulosa (ncbitaxon:156211)	-	PubMed (26690181)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Acyclolaxaphycin B3 (CHEBI:227776) is a peptide (CHEBI:16670)

IUPAC Name
(2R,3S)-2-[[(2S)-2-[[(3R)-3-[[(2S,3R)-2-[[(2R)-2-[[(2S,4R)-1-[(2S,3R)-2-[[(2R,3R)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-5-oxopentanoyl]-methylamino]-3-methylpentanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]decanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methylpentanoic acid

IUPAC Name

(2R,3S)-2-[[(2S)-2-[[(3R)-3-[[(2S,3R)-2-[[(2R)-2-[[(2S,4R)-1-[(2S,3R)-2-[[(2R,3R)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-5-oxopentanoyl]-methylamino]-3-methylpentanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]decanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methylpentanoic acid

Manual Xrefs	Databases
44210871	ChemSpider