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CHEBI:221670 - 02-3D

ChEBI IDCHEBI:221670
ChEBI Name02-3D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H80O25
Net Charge0
Average Mass1141.220
Monoisotopic Mass1140.49887
SMILESCO[C@@H]1[C@H](O)C[C@H](O[C@@H]2C[C@@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@H](O[C@@H]3C[C@@H](O[C@@H]4C[C@@H](O[C@H]6C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@H](O)[C@@H](C)O)C5)O[C@H](C)[C@H]2O)O[C@@H]1C
WURCSWURCS=2.0/4,5,4/[ad112m-1a_1-5][ad122m-1a_1-5][ad112m-1b_1-5_4*OC][ad522m-1b_1-5_3*C_4*OCC/3=O]/1-2-3-1-4/a1n2-b1n1*1O(CCCCCCCC$5/6CC$3/12)C(/11)O(/9)CC^SC^SCC^RC^RC/20O/19O/18=O/17OC/16C^RO*2/27C($8/7)O/30=O_a3-d1_b3-c1_d3-e1
InChIInChI=1S/C55H80O25/c1-20-32(76-37-16-33(45(61)22(3)70-37)77-36-15-31(58)51(68-10)25(6)73-36)14-29-12-28-13-30(52(69-11)50(66)44(60)21(2)56)53(49(65)42(28)48(64)41(29)43(20)59)80-39-18-34(46(62)24(5)72-39)78-38-17-35(47(63)23(4)71-38)79-40-19-55(9,67)54(26(7)74-40)75-27(8)57/h12,14,21-26,30-31,33-40,44-47,51-54,56,58-64,67H,13,15-19H2,1-11H3/t21-,22-,23-,24-,25-,26-,30+,31-,33-,34-,35-,36+,37-,38-,39-,40+,44-,45-,46+,47+,51+,52+,53-,54-,55-/m1/s1
InChIKeyDPXBORGLESAKSY-IGFOJPASSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2307622)
ChEBI Ontology
Outgoing Relation(s)
02-3D (CHEBI:221670) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
[(2R,3R,4R,6S)-6-[(2R,3S,4R,6R)-6-[(2R,3S,4R,6R)-6-[[(2R,3S)-3-[(1S,3R,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
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