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glucoraphanin

MNXM8657 is deprecated and here replaced by MNXM1372110
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1372110 Image of MNXM1372110
referencechebi:5415
formulaC12H22NO10S3
global charge-1
mol weight436.506
InChIKeyGMMLNKINDDUDCF-BYNGITTOSA-M
InChIInChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1
SMILESCS(=O)CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 Image of MNXM1372110
SMILES (mnx)[CH3:1][S:25]([CH2:5][CH2:3][CH2:2][CH2:4]/[C:8](=[N:13]/[O:23][S:26]([OH:19])(=[O:20])=[O:21])[S:24][C@H:12]1[C@H:11]([OH:17])[C@@H:10]([OH:16])[C@H:9]([OH:15])[C@@H:7]([CH2:6][OH:14])[O:22]1)=[O:18]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:5415
chebi:5415
GMMLNKINDDUDCF-BYNGITTOSA-M 		glucoraphanin
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
glucoraphanin(1-)

seed.compound:cpd05331
seedM:cpd05331
GMMLNKINDDUDCF-BYNGITTOSA-M 		Glucoraphanin
4-(methylsulfinyl)butyl-glucosinolate
4-Methylsulfinylbutyl glucosinolate
4-methylsulfinylbutyl glucosinolate
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
beta-D-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
glucopyranose, 1-thio-, 1-[5-(methylsulfinyl)valerohydroximate] NO-(hydrogen sulfate), beta-D-
glucoraphanin
hmdb:HMDB0038404
GMMLNKINDDUDCF-BYNGITTOSA-N 		Glucoraphanin
4-Methylsulfinylbutyl glucosinolate
4-Methylsulfinylbutyl glucosinolic acid
4-Methylsulphinylbutyl glucosinolate
4-Methylsulphinylbutyl glucosinolic acid
Glucorafanin
Sulforaphane glucosinolate
[(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
{[(Z)-(5-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid

CHEBI:79311
chebi:79311
GMMLNKINDDUDCF-BYNGITTOSA-N 		glucoraphanin
1-S-[(1Z)-5-(methylsulfinyl)-N-(sulfooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
4-Methylsulfinylbutyl glucosinolate

metacyc.compound:CPDQT-280
metacycM:CPDQT-280
GMMLNKINDDUDCF-BYNGITTOSA-M 		glucoraphanin
4-(methylsulfinyl)butyl-glucosinolate

hmdb:HMDB38404
seedM:M_cpd05331 		secondary/obsolete/fantasy identifier