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Lyciumin C

PropertiesImage
MNX_IDMNXM127479 Image of MNXM127479
referencehmdb:HMDB0040696
formulaC49H57N9O12
global charge0
mol weight964.046
InChIKeyJJVYOOBAXDVVNT-UHFFFAOYSA-N
InChIInChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)
SMILESCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC1=O)C1=CC=CC=C12
MNX internals
InChI (mnx)InChI=1/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)/t32?,33?,34?,35?,36?,38?,40?,41? Image of MNXM127479
SMILES (mnx)[CH3:1][CH:26]([CH3:2])[CH:40]1[C:46]([OH:66])=[N:52][CH:33]([CH2:21][C:27]2=[CH:9][CH:4]=[CH:3][CH:5]=[CH:10]2)[C:42]([OH:62])=[N:54][CH:36]([CH2:25][OH:59])[C:44]([OH:64])=[N:53][CH:35]([C:49](=[O:69])[OH:70])[CH2:23][C:29]2=[CH:24][N:58]([C:37]3=[CH:12][CH:7]=[CH:6][CH:11]=[C:31]23)[CH:41]([N:56]=[C:43]([CH:34]([CH2:22][C:28]2=[CH:15][CH:17]=[C:30]([OH:60])[CH:16]=[CH:14]2)[N:51]=[C:45]([CH:38]2[CH2:13][CH2:8][CH2:20][N:57]2[C:48]([CH:32]2[CH2:18][CH2:19][C:39]([OH:61])=[N:50]2)=[O:68])[OH:65])[OH:63])[C:47]([OH:67])=[N:55]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
hmdb:HMDB0040696
JJVYOOBAXDVVNT-UHFFFAOYSA-N 		Lyciumin C
8-Benzyl-3,6,9,12-tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-11-(hydroxymethyl)-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylate
8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid
8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

hmdb:HMDB40696 		secondary/obsolete/fantasy identifier