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CHEBI:203738 - Habetaallidin B

ChEBI IDCHEBI:203738
ChEBI NameHabetaallidin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC68H109N11O28
Net Charge0
Average Mass1528.669
Monoisotopic Mass1527.74435
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(CCCCCCCCCCC)O[C@H]2O[C@H](C)C(O)C(O)C2O)C(C)O)C(C)OC(=O)C(CCC(N)=O)NC(=O)C(C(C)O[C@@H]2OC(CO)C(O)[C@@H](O)[C@H]2O)N(C)C(=O)CNC(=O)C(CCC(N)=O)NC1=O
InChIInChI=1S/C68H109N11O28/c1-9-11-12-13-14-15-16-17-18-19-42(106-68-56(92)54(90)51(87)35(7)105-68)53(89)65(101)77-48(32(4)82)62(98)78-49-33(5)103-66(102)40(25-27-45(70)85)74-64(100)50(34(6)104-67-57(93)55(91)52(88)43(30-80)107-67)79(8)46(86)29-71-58(94)39(24-26-44(69)84)73-59(95)38(10-2)72-60(96)41(28-36-20-22-37(83)23-21-36)75-61(97)47(31(3)81)76-63(49)99/h10,20-23,31-35,39-43,47-57,67-68,80-83,87-93H,9,11-19,24-30H2,1-8H3,(H2,69,84)(H2,70,85)(H,71,94)(H,72,96)(H,73,95)(H,74,100)(H,75,97)(H,76,99)(H,77,101)(H,78,98)/b38-10-/t31?,32?,33?,34?,35-,39?,40?,41?,42?,43?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56?,57-,67-,68-/m1/s1
InChIKeyNXXPOVNJKQHHHA-FWWDQGDVSA-N
Species of MetaboliteComponentSourceComments
Hassalia (ncbitaxon:482629) - PubMed (16777415)
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 B (CHEBI:203738) is a cyclodepsipeptide (CHEBI:35213)
Habetaallidin B (CHEBI:203738) 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-[(2R,3R,4R)-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-hydroxy-3-[(2R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxytetradecanamide
Manual XrefsDatabases
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