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Lyciumin B

PropertiesImage
MNX_IDMNXM127478 Image of MNXM127478
referencechebi:185794
formulaC44H52N10O11
global charge0
mol weight896.959
InChIKeyBWRVBFMWWHWLBW-UHFFFAOYSA-N
InChIInChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)
SMILESCC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(C(=O)O)NC(=O)C(CO)NC(=O)CNC1=O)C1=C2C=CC=C1
MNX internals
InChI (mnx)InChI=1/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)/t28?,29?,30?,31?,33?,36?,37? Image of MNXM127478
SMILES (mnx)[CH3:1][CH:22]([CH3:2])[CH:36]1[C:41]([OH:61])=[N:46][CH2:19][C:35]([OH:57])=[N:48][CH:31]([CH2:21][OH:55])[C:39]([OH:59])=[N:50][CH:30]([C:44](=[O:64])[OH:65])[CH2:17][C:24]2=[CH:20][N:54]([C:32]3=[CH:11][CH:6]=[CH:4][CH:9]=[C:26]23)[CH:37]([N:52]=[C:38]([CH:29]([CH2:16][C:23]2=[CH:18][NH:45][C:27]3=[CH:10][CH:5]=[CH:3][CH:8]=[C:25]23)[N:49]=[C:40]([CH:33]2[CH2:12][CH2:7][CH2:15][N:53]2[C:43]([CH:28]2[CH2:13][CH2:14][C:34]([OH:56])=[N:47]2)=[O:63])[OH:60])[OH:58])[C:42]([OH:62])=[N:51]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:185794
chebi:185794
BWRVBFMWWHWLBW-UHFFFAOYSA-N 		Lyciumin B
11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-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:HMDB0038673
BWRVBFMWWHWLBW-UHFFFAOYSA-N 		Lyciumin B
11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-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
11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-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
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-(1H-indol-3-yl)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

hmdb:HMDB38673 		secondary/obsolete/fantasy identifier