Dolyemycin B (CHEBI:227015)

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CHEBI:227015 - Dolyemycin B

ChEBI ID	CHEBI:227015
ChEBI Name	Dolyemycin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C74H94N14O19
Net Charge	0
Average Mass	1483.645
Monoisotopic Mass	1482.68197
SMILES	C/C=C\c1cccnc1/C=C/C(=O)N[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](O)c2ccc(OC)cc2)C(=O)N[C@H](Cc2cnc3ccccc23)C(=O)N[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H]1C
InChI	InChI=1S/C74H94N14O19/c1-10-18-42-21-16-31-75-48(42)29-30-53(89)82-56-40(7)78-69(100)57(60(91)38(4)5)85-64(95)50(33-37(2)3)81-71(102)72(103)87-65(96)51(34-45-35-76-49-23-15-14-22-47(45)49)80-70(101)58(61(92)44-25-27-46(107-9)28-26-44)86-66(97)52-24-17-32-88(52)73(104)59(62(93)43-19-12-11-13-20-43)83-54(90)36-77-67(98)55(39(6)74(105)106)84-63(94)41(8)79-68(56)99/h10-16,18-23,25-31,35,37-41,50-52,55-62,72,76,91-93,103H,17,24,32-34,36H2,1-9H3,(H,77,98)(H,78,100)(H,79,99)(H,80,101)(H,81,102)(H,82,89)(H,83,90)(H,84,94)(H,85,95)(H,86,97)(H,87,96)(H,105,106)/b18-10-,30-29+/t39?,40-,41+,50-,51-,52+,55+,56+,57-,58+,59+,60+,61+,62+,72+/m1/s1
InChIKey	RVSJWPWSZOIRNM-GIICHBCKSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (29980746)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Dolyemycin B (CHEBI:227015) is a peptide (CHEBI:16670)

IUPAC Name
2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]pyridin-2-yl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]propanoic acid

IUPAC Name

2-[(3S,9S,12S,15S,16R,19R,22R,25S,28R,31S,34S)-25-hydroxy-31-[(S)-hydroxy-(4-methoxyphenyl)methyl]-19-[(1S)-1-hydroxy-2-methylpropyl]-3-[(S)-hydroxy(phenyl)methyl]-28-(1H-indol-3-ylmethyl)-12,16-dimethyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30,33-undecaoxo-15-[[(E)-3-[3-[(Z)-prop-1-enyl]pyridin-2-yl]prop-2-enoyl]amino]-1,4,7,10,13,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-9-yl]propanoic acid

Manual Xrefs	Databases
78441605	ChemSpider