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cinnamtannin D-1

PropertiesImage
MNX_IDMNXM103851 Image of MNXM103851
referencechebi:69305
formulaC45H36O18
global charge0
mol weight864.765
InChIKeyBYSRPHRKESMCPO-HMQYECKYSA-N
InChIInChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1
SMILESOC1=CC2=C(C(O)=C1)[C@@H]1C3=C4O[C@H](C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](C5=C(O)C=C(O)C6=C5O[C@H](C5=CC(O)=C(O)C=C5)[C@@H](O)C6)C4=C(O)C=C3O[C@](C3=CC(O)=C(O)C=C3)(O2)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1 Image of MNXM103851
SMILES (mnx)[CH:1]1=[CH:4][C:20]([OH:47])=[C:24]([OH:51])[CH:7]=[C:15]1[C@@H:40]1[C@@H:30]([OH:57])[CH2:12][C:19]2=[C:42]([C:34]([C@H:37]3[C:35]4=[C:29]([OH:56])[CH:14]=[C:32]5[C:36](=[C:43]4[O:61][C@H:41]([C:16]4=[CH:8][C:25]([OH:52])=[C:21]([OH:48])[CH:5]=[CH:2]4)[C@@H:39]3[OH:58])[C@H:38]3[C:33]4=[C:27]([OH:54])[CH:10]=[C:18]([OH:46])[CH:11]=[C:31]4[O:62][C@:45]([C:17]4=[CH:9][C:26]([OH:53])=[C:22]([OH:49])[CH:6]=[CH:3]4)([C@@H:44]3[OH:59])[O:63]5)=[C:28]([OH:55])[CH:13]=[C:23]2[OH:50])[O:60]1
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

CHEBI:69305
chebi:69305
BYSRPHRKESMCPO-HMQYECKYSA-N 		cinnamtannin D-1
(2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol

seed.compound:cpd17748
seedM:cpd17748
kegg.compound:C17632
keggC:C17632
BYSRPHRKESMCPO-HMQYECKYSA-N 		Cinnamtannin D1
hmdb:HMDB0037673
BYSRPHRKESMCPO-HMQYECKYSA-N 		Cinnamtannin D1
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
Cinnamtannin D-1
Cinnamtannin b-1
Epicatechin(2b->7,4b->8)epicatechin(4b->8)catechin

hmdb:HMDB37673
keggC:M_C17632
seedM:M_cpd17748 		secondary/obsolete/fantasy identifier