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bis(beta-D-gentiobiosyl) crocetin

MNXM11203 is deprecated and here replaced by MNXM1364604
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1364604 Image of MNXM1364604
referencechebi:79068
formulaC44H64O24
global charge0
mol weight976.972
InChIKeySEBIKDIMAPSUBY-RTJKDTQDSA-N
InChIInChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
SMILESCC(/C=C/C=C(\C)C(=O)O[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](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[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](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 Image of MNXM1364604
SMILES (mnx)[CH3:1][C:19](=[CH:9]\[CH:5]=[CH:6]\[CH:10]=[C:20]([CH3:2])\[CH:12]=[CH:8]\[CH:14]=[C:22](/[CH3:4])[C:40](=[O:60])[O:68][C@H:44]1[C@H:38]([OH:58])[C@@H:34]([OH:54])[C@H:30]([OH:50])[C@@H:26]([CH2:18][O:62][C@H:42]2[C@H:36]([OH:56])[C@@H:32]([OH:52])[C@H:28]([OH:48])[C@@H:24]([CH2:16][OH:46])[O:64]2)[O:66]1)/[CH:11]=[CH:7]/[CH:13]=[C:21](\[CH3:3])[C:39](=[O:59])[O:67][C@H:43]1[C@H:37]([OH:57])[C@@H:33]([OH:53])[C@H:29]([OH:49])[C@@H:25]([CH2:17][O:61][C@H:41]2[C@H:35]([OH:55])[C@@H:31]([OH:51])[C@H:27]([OH:47])[C@@H:23]([CH2:15][OH:45])[O:63]2)[O:65]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:79068
chebi:79068
SEBIKDIMAPSUBY-RTJKDTQDSA-N 		bis(beta-D-gentiobiosyl) crocetin
C.I. 75100
Natural red 1
Natural yellow 19
Natural yellow 6
Saffron
alpha-crocin
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
crocetin di-beta-D-gentiobiose ester
crocetin di-gentiobiose ester
crocetin digentiobioside
crocin-1
crocine
trans-crocetin bis(beta-D-gentiobiosyl) ester

kegg.compound:C08589
keggC:C08589
SEBIKDIMAPSUBY-RTJKDTQDSA-N 		Crocin

lipidmaps:LMPR01071054
lipidmapsM:LMPR01071054
SEBIKDIMAPSUBY-RTJKDTQDSA-N 		Crocin
Crocetin A
Crocin 1
Crocin A
Digentiobiosyl-8,8'-diapocarotene-8,8'-dioate
Digentiobiosyl-Crocetin
Gardenia Yellow

seed.compound:cpd05496
seedM:cpd05496
SEBIKDIMAPSUBY-RTJKDTQDSA-N 		Crocin
Saffron
crocetin digentiobiosyl ester
crocin

SLM:000389830
slm:000389830
SEBIKDIMAPSUBY-RTJKDTQDSA-N 		bis-(beta-D-gentiobiosyl) crocetin

metacyc.compound:CPD-8666
metacycM:CPD-8666
SEBIKDIMAPSUBY-RTJKDTQDSA-N 		crocin-1
alpha-crocin
bis(beta-D-gentiobiosyl) crocetin
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
crocetin di-beta-D-gentiobiose ester
crocetin di-gentiobiose ester
crocetin digentiobioside
crocine
natural red 1
natural yellow 19
natural yellow 6
trans-crocetin bis(beta-D-gentiobiosyl) ester

chebi:3919
keggC:M_C08589
seedM:M_cpd05496 		secondary/obsolete/fantasy identifier