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CHEBI:202650 - Deoxyactagardine B

ChEBI IDCHEBI:202650
ChEBI NameDeoxyactagardine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC81H124N20O23S4
Net Charge0
Average Mass1874.268
Monoisotopic Mass1872.80310
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]3CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc4cnc5ccccc45)C(=O)N[C@@H](C(C)C)C(=O)N3)[C@H](C)SC[C@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSC2C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)CS[C@H]1C
InChIInChI=1S/C81H124N20O23S4/c1-15-38(10)61-77(119)88-47(20-21-58(105)106)69(111)92-53-31-126-41(13)63(101-74(116)52-30-125-29-45(82)66(108)91-51(28-102)67(109)84-26-56(103)87-50(72(114)98-59(36(6)7)75(117)93-52)24-43-25-83-46-19-17-16-18-44(43)46)79(121)90-49(23-35(4)5)71(113)100-64(80(122)99-61)42(14)127-32-54-73(115)86-39(11)65(107)95-55(81(123)124)33-128-40(12)62(96-57(104)27-85-68(53)110)78(120)89-48(22-34(2)3)70(112)97-60(37(8)9)76(118)94-54/h16-19,25,34-42,45,47-55,59-64,83,102H,15,20-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,115)(H,87,103)(H,88,119)(H,89,120)(H,90,121)(H,91,108)(H,92,111)(H,93,117)(H,94,118)(H,95,107)(H,96,104)(H,97,112)(H,98,114)(H,99,122)(H,100,113)(H,101,116)(H,105,106)(H,123,124)/t38-,39+,40+,41+,42?,45-,47+,48+,49+,50+,51+,52+,53+,54+,55+,59+,60+,61+,62+,63-,64-/m1/s1
InChIKeyPAPAEJBODJVBID-BNNFTGMTSA-N
Species of MetaboliteComponentSourceComments
Actinoplanes liguriensis (ncbitaxon:69484) - PubMed (20520597)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Deoxyactagardine B (CHEBI:202650) is a polypeptide (CHEBI:15841)
IUPAC Name 
(1R,4S,5S,8S,11S,12S,15R,21R,22S,25R,28S,33S,36S,41S,44S)-11-[[(3R,6S,9S,15S,18S)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid