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CHEBI:199727 - Ohmyungsamycin B

ChEBI IDCHEBI:199727
ChEBI NameOhmyungsamycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H121N13O16
Net Charge0
Average Mass1472.879
Monoisotopic Mass1471.90542
SMILESCOc1cccc2ncc(C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c4ccccc4)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N3C)c12
InChIInChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95)/t45-,46-,50+,51+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-/m1/s1
InChIKeyZPVRUILMJQYFOY-RBUFGWINSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (24266328)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ohmyungsamycin B (CHEBI:199727) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylbutanamide
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