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CHEBI:220886 - AC326-alpha

ChEBI IDCHEBI:220886
ChEBI NameAC326-alpha
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H108N5O35P
Net Charge0
Average Mass1598.597
Monoisotopic Mass1597.65625
SMILESC=C(CCC(C)(C)/C=C/CC/C(C)=C\CO[C@H](COP(=O)(O)O[C@H]1O[C@H](C(N)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)NC4=C(O)CCC4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(=O)O)CC1C(=C)CCCC1(C)C
WURCSWURCS=2.0/4,5,4/[a2162A-1a_1-5_1*OPOCC^ROCC=^ZCCCC=^ECCCCCCC^XCCCCC$20/25=C/21C/21C/18=C/15C/15C/10C/6CO/33=O/3O/3=O_3*OCN/3=O_4*C_6*N][a2122h-1b_1-5_2*NCC/3=O][a2112A-1b_1-5_6*NCCCCC=^X$3/7O/4=O][a2122h-1b_1-5]/1-2-2-3-4/a2-b1_b4-c1_b6-e1_c4-d1
InChIInChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/b20-12+,29-19-/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1
InChIKeyCJEVNOPGHRTYFE-VTLROXBYSA-N
Species of MetaboliteComponentSourceComments
Actinomyces (ncbitaxon:1654) - PubMed (10805581)
ChEBI Ontology
Outgoing Relation(s)
AC326-alpha (CHEBI:220886) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E)-11-[(2,2-dimethyl-6-methylidenecyclohexyl)methyl]-3,8,8-trimethyldodeca-2,6,11-trienoxy]propanoic acid
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