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CHEBI:198762 - Tolybybetaidin B

ChEBI IDCHEBI:198762
ChEBI NameTolybybetaidin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC72H114N16O16S
Net Charge0
Average Mass1491.867
Monoisotopic Mass1490.83194
SMILESC/C=C1\NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40?,41-,42+,47-,48-,49+,50+,51-,52-,53-,54-,55+,56-,57-,58+/m0/s1
InChIKeyQONBOMKYCJJCSL-PCULMCADSA-N
Species of MetaboliteComponentSourceComments
Tolypothrix (ncbitaxon:111782) - PubMed (11429991)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Tolybybetaidin B (CHEBI:198762) is a polypeptide (CHEBI:15841)
IUPAC Name 
2-[3-[(2S,5R,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-butan-2-yl-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(2-methylsulanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclononatriacont-2-yl]propyl]guanidine
Manual XrefsDatabases
78436400ChemSpider