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CHEBI:212743 - Habetaallidin E

ChEBI IDCHEBI:212743
ChEBI NameHabetaallidin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC64H103N11O24
Net Charge0
Average Mass1410.581
Monoisotopic Mass1409.71774
SMILESC/C=C1\NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)O)NC(=O)C(NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCCCC)C(C)O)C(C)OC(=O)C(CCC(N)=O)NC(=O)C(C(C)OC2OC(CO)C(O)C(O)C2O)N(C)C(=O)CNC(=O)C(CCC(N)=O)NC1=O
InChIInChI=1S/C64H103N11O24/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(80)51(84)62(95)73-48(33(4)78)59(92)74-49-34(5)97-63(96)40(26-28-45(66)82)70-61(94)50(35(6)98-64-54(87)53(86)52(85)43(31-76)99-64)75(7)46(83)30-67-55(88)39(25-27-44(65)81)69-56(89)38(9-2)68-57(90)41(29-36-21-23-37(79)24-22-36)71-58(91)47(32(3)77)72-60(49)93/h9,21-24,32-35,39-43,47-54,64,76-80,84-87H,8,10-20,25-31H2,1-7H3,(H2,65,81)(H2,66,82)(H,67,88)(H,68,90)(H,69,89)(H,70,94)(H,71,91)(H,72,93)(H,73,95)(H,74,92)/b38-9-
InChIKeyOGTUEIHKAQMBTH-JOEVVLMGSA-N
Species of MetaboliteComponentSourceComments
Planktothrix serta PCC 8927 (ncbitaxon:671068) - PubMed (28489343)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Habetaallidin E (CHEBI:212743) is a cyclodepsipeptide (CHEBI:35213)
Habetaallidin E (CHEBI:212743) is a glycoside (CHEBI:24400)
IUPAC Name 
N-[1-[[(15Z)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,3-dihydroxyhexadecanamide