Search MNXref
 Feedback

Allium schoenoprasum Anthocyanin-flavonol 3''-acetate

PropertiesImage
MNX_IDMNXM118932 Image of MNXM118932
referencehmdb:HMDB0035253
formulaC59H61O36
global charge1
mol weight1346.101
InChIKeyHBUWQFVZPZYYDU-UHFFFAOYSA-O
InChIInChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/p+1
SMILESCC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(=C3)[O+]=C(C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C4O)OC(C(=O)O)C(O)C2O)OC(OC2=C(C3=CC(O)=C(O)C=C3)OC3=CC(O)=CC(=O)C3=C2)C1O
MNX internals
InChI (mnx)InChI=1/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-59-54(43(76)39(72)33(16-61)90-59)95-56-46(79)42(75)38(71)32(15-60)89-56/h2-13,32-34,38-40,42-47,50,52-54,56-61,71-73,75-80H,14-17H2,1H3,(H6-,63,64,65,66,67,68,74,81,82)/t32?,33?,34?,38?,39?,40?,42?,43?,44?,45?,46?,47?,50?,52?,53?,54?,56?,57?,58?,59? Image of MNXM118932
SMILES (mnx)[CH3:1][C:18](=[O:62])[O:84][CH:50]1[CH:40]([OH:73])[CH:34]([CH2:17][O:83][C:35]([CH2:14][C:36](=[O:70])[O:92][CH:53]2[CH:45]([OH:78])[CH:44]([OH:77])[CH:52]([C:55](=[O:81])[O-:82])[O:94][CH:58]2[O:85][C:23]2=[CH:11][C:28]([OH:68])=[C:37]3[C:30](=[CH:12]2)[O+:87]=[C:49]([C:19]2=[CH:3][CH:6]=[C:21]([OH:63])[CH:5]=[CH:2]2)[C:51]([O:93][CH:59]2[CH:54]([O:95][CH:56]4[CH:46]([OH:79])[CH:42]([OH:75])[CH:38]([OH:71])[CH:32]([CH2:15][OH:60])[O:89]4)[CH:43]([OH:76])[CH:39]([OH:72])[CH:33]([CH2:16][OH:61])[O:90]2)=[C:41]3[OH:74])=[O:69])[O:91][CH:57]([O:88][C:31]2=[C:48]([C:20]3=[CH:8][C:27]([OH:67])=[C:25]([OH:65])[CH:7]=[CH:4]3)[O:86][C:29]3=[CH:10][C:22]([OH:64])=[CH:9][C:26](=[O:66])[C:24]3=[CH:13]2)[CH:47]1[OH:80]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription
hmdb:HMDB0035253
HBUWQFVZPZYYDU-UHFFFAOYSA-O 		Allium schoenoprasum Anthocyanin-flavonol 3''-acetate
7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1lambda⁴-chromen-1-ylium
7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-2-(4-hydroxyphenyl)-1lambda⁴-chromen-1-ylium
Allium schoenoprasum anthocyanin-flavonol 3''-acetic acid
g-THC CPD

hmdb:HMDB35253 		secondary/obsolete/fantasy identifier