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Valorphin

PropertiesImage
MNX_IDMNXM162056 Image of MNXM162056
referencechebi:180556
formulaC44H60N8O12
global charge0
mol weight893.008
InChIKeyCNYWVXYFCKFXLL-NMUVPRMFSA-N
InChIInChI=1S/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C
MNX internals
InChI (mnx)InChI=1/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1 Image of MNXM162056
SMILES (mnx)[CH3:1][CH:22]([CH3:2])[C@@H:35]([C:40](=[N:50][C@@H:36]([CH:23]([CH3:3])[CH3:4])[C:41](=[N:49][C@@H:32]([CH2:19][C:25]1=[CH:13][CH:15]=[C:27]([OH:54])[CH:14]=[CH:12]1)[C:43]([N:52]1[CH2:18][CH2:8][CH2:11][C@H:33]1[C:39](=[N:48][C@@H:31]([CH2:20][C:26]1=[CH:21][NH:46][C:29]2=[CH:10][CH:7]=[CH:6][CH:9]=[C:28]12)[C:38](=[N:51][C@@H:37]([C@@H:24]([CH3:5])[OH:53])[C:42](=[N:47][C@@H:30]([CH2:16][CH2:17][C:34](=[O:55])[OH:56])[C:44](=[O:63])[OH:64])[OH:61])[OH:57])[OH:58])=[O:62])[OH:60])[OH:59])[NH2:45]
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:180556
chebi:180556
CNYWVXYFCKFXLL-NMUVPRMFSA-N 		Valorphin
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
H-Val-Val-Tyr-Pro-Trp-Thr-Gln-OH
hmdb:HMDB0059789
CNYWVXYFCKFXLL-NMUVPRMFSA-N 		Valorphin
(2S)-2-{[(2S,3R)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1,3-dihydroxybutylidene]amino}pentanedioic acid

hmdb:HMDB59789 		secondary/obsolete/fantasy identifier