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Lyciumin D

PropertiesImage
MNX_IDMNXM127480 Image of MNXM127480
referencechebi:187132
formulaC45H57N9O11
global charge0
mol weight900.003
InChIKeyHAUPTKIUBJOOOL-UHFFFAOYSA-N
InChIInChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)
SMILESCCC(C)C1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(C(=O)O)NC1=O)C1=C2C=CC=C1
MNX internals
InChI (mnx)InChI=1/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29?,30?,31?,33?,36?,37?,38? Image of MNXM127480
SMILES (mnx)[CH3:1][CH2:5][CH:24]([CH3:4])[CH:37]1[C:42]([OH:61])=[N:49][CH:31]([C:45](=[O:64])[OH:65])[CH2:20][C:26]2=[CH:22][N:54]([C:32]3=[CH:10][CH:7]=[CH:6][CH:9]=[C:28]23)[CH:38]([N:52]=[C:39]([CH:30]([CH2:19][C:25]2=[CH:13][CH:15]=[C:27]([OH:55])[CH:14]=[CH:12]2)[N:48]=[C:40]([CH:33]2[CH2:11][CH2:8][CH2:18][N:53]2[C:44]([CH:29]2[CH2:16][CH2:17][C:34]([OH:56])=[N:47]2)=[O:63])[OH:59])[OH:58])[C:43]([OH:62])=[N:51][CH:36]([CH:23]([CH3:2])[CH3:3])[C:41]([OH:60])=[N:46][CH2:21][C:35]([OH:57])=[N:50]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:187132
chebi:187132
HAUPTKIUBJOOOL-UHFFFAOYSA-N 		Lyciumin D
11-butan-2-yl-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid
hmdb:HMDB0040695
HAUPTKIUBJOOOL-UHFFFAOYSA-N 		Lyciumin D
11-(Butan-2-yl)-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}-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
11-(butan-2-yl)-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
2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-11-(sec-butyl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

hmdb:HMDB40695 		secondary/obsolete/fantasy identifier