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CHEBI:222612 - Daspyromycin B

ChEBI IDCHEBI:222612
ChEBI NameDaspyromycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC88H129N25O26S5
Net Charge0
Average Mass2113.484
Monoisotopic Mass2111.81441
SMILESC=C1NC(=O)C(C(C)CC)NC(=O)C(NC(=O)/C(=C/C)NC(=O)C(N)C(C)CC)CSCC(C(=O)NC2C(=O)N3CC(O)CC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC3CSCC4NC(=O)C(CC(N)=O)NC(=O)C(CSCC5NC(=O)C(Cc6ccccc6)NC(=O)C(CS/C=C\NC5=O)NC4=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(C)NC3=O)C(C)O)CSC2C)NC(=O)C(CC(C)C)NC1=O
InChIInChI=1S/C88H129N25O26S5/c1-12-40(6)66(90)85(136)100-48(14-3)73(124)105-57-36-143-37-58(107-74(125)49(22-39(4)5)101-71(122)43(9)97-86(137)67(41(7)13-2)110-81(57)132)82(133)112-69-45(11)144-38-59(99-65(120)29-95-84(135)60-24-47(115)30-113(60)88(69)139)83(134)111-68(44(10)114)87(138)109-55-34-142-35-56-80(131)108-54-31-140-21-20-91-72(123)52(104-75(126)50(102-79(54)130)23-46-18-16-15-17-19-46)32-141-33-53(78(129)103-51(25-61(89)116)76(127)106-56)98-64(119)28-93-62(117)26-92-63(118)27-94-70(121)42(8)96-77(55)128/h14-21,39-42,44-45,47,49-60,66-69,114-115H,9,12-13,22-38,90H2,1-8,10-11H3,(H2,89,116)(H,91,123)(H,92,118)(H,93,117)(H,94,121)(H,95,135)(H,96,128)(H,97,137)(H,98,119)(H,99,120)(H,100,136)(H,101,122)(H,102,130)(H,103,129)(H,104,126)(H,105,124)(H,106,127)(H,107,125)(H,108,131)(H,109,138)(H,110,132)(H,111,134)(H,112,133)/b21-20-,48-14-
InChIKeyORUCDRVSHUEFRT-QYJMPXEBSA-N
Species of MetaboliteComponentSourceComments
Actinokineospora (ncbitaxon:39845) - DOI (10.1016/j.cclet.2021.06.010)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Daspyromycin B (CHEBI:222612) is a polypeptide (CHEBI:15841)