Search MNXref
 Feedback

beta-D-gentiobiosyl beta-D-glucosyl crocetin

PropertiesImage
MNX_IDMNXM3929 Image of MNXM3929
referencechebi:62771
formulaC38H54O19
global charge0
mol weight814.831
InChIKeyCZSBHMFVVLYIQQ-DRVLGOCHSA-N
InChIInChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
SMILESCC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[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/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 Image of MNXM3929
SMILES (mnx)[CH3:1][C:18](=[CH:9]\[CH:5]=[CH:6]\[CH:10]=[C:19]([CH3:2])\[CH:12]=[CH:8]\[CH:14]=[C:21](/[CH3:4])[C:35](=[O:51])[O:57][C@H:38]1[C@H:33]([OH:49])[C@@H:30]([OH:46])[C@H:27]([OH:43])[C@@H:24]([CH2:17][O:52][C@H:36]2[C@H:31]([OH:47])[C@@H:28]([OH:44])[C@H:25]([OH:41])[C@@H:22]([CH2:15][OH:39])[O:53]2)[O:55]1)/[CH:11]=[CH:7]/[CH:13]=[C:20](\[CH3:3])[C:34](=[O:50])[O:56][C@H:37]1[C@H:32]([OH:48])[C@@H:29]([OH:45])[C@H:26]([OH:42])[C@@H:23]([CH2:16][OH:40])[O:54]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62771
chebi:62771
CZSBHMFVVLYIQQ-DRVLGOCHSA-N 		beta-D-gentiobiosyl beta-D-glucosyl crocetin
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (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
1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose
trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester
trans-crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester
tricrocin

SLM:000389828
slm:000389828
CZSBHMFVVLYIQQ-DRVLGOCHSA-N 		beta-D-gentiobiosyl beta-D-glucosyl crocetin

metacyc.compound:CPD-8665
metacycM:CPD-8665
CZSBHMFVVLYIQQ-DRVLGOCHSA-N 		crocin-2
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (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
beta-D-gentiobiosyl beta-D-glucosyl crocetin
crocin II
trans-crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester
tricrocin

kegg.compound:C17513
keggC:C17513
CZSBHMFVVLYIQQ-DRVLGOCHSA-N 		trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester
beta-D-Gentiobiosyl beta-D-glucosyl crocetin

seed.compound:cpd17638
seedM:cpd17638
CZSBHMFVVLYIQQ-DRVLGOCHSA-N 		trans-Crocetin (beta-D-glucosyl) (beta-D-gentibiosyl) ester
beta-D-gentiobiosyl beta-D-glucosyl crocetin
crocetin gentiobiosylglucosyl ester

keggC:M_C17513
seedM:M_cpd17638 		secondary/obsolete/fantasy identifier