Showing metabocard for Acinetodin (MMDBc0028116)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 17:45:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 06:53:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0028116 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acinetodin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acinetodin belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Acinetodin is a moderately acidic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f46cc014680>
Mrv1652305152119452D
140146 0 0 0 0 999 V2000
8.2269 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0374 -4.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007f46cc014680>
Mrv1652305152119452D
140146 0 0 0 0 999 V2000
8.2269 -0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0374 -4.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.0668 -14.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8588 -2.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5444 1.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4678 2.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9316 -11.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7122 4.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0486 -16.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 3.6490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5631 -13.3428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7781 -1.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4754 -9.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3989 -16.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7675 -14.7883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0992 0.1027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.5336 -3.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3877 -4.7709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0225 0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8548 -1.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8440 -6.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3436 2.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0592 -3.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2235 -8.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1288 -18.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8367 -12.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8442 -15.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7963 0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6904 2.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8181 2.2204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7857 -12.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5662 2.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3769 -9.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4061 -11.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9026 -18.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1252 -17.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9348 5.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6798 -10.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0778 -18.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6321 -2.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7488 0.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6215 -16.2001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0193 -15.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6103 -4.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9933 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5921 -6.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3774 -0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6980 -8.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5044 -1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
12 11 2 0 0 0 0
14 13 1 0 0 0 0
16 9 1 0 0 0 0
17 10 2 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 15 1 0 0 0 0
26 22 1 0 0 0 0
27 23 2 0 0 0 0
28 24 1 0 0 0 0
29 25 2 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 14 1 0 0 0 0
35 15 1 0 0 0 0
47 2 1 0 0 0 0
47 3 1 0 0 0 0
48 4 1 0 0 0 0
48 7 1 0 0 0 0
49 5 1 0 0 0 0
50 6 1 0 0 0 0
51 16 2 0 0 0 0
51 17 1 0 0 0 0
51 36 1 0 0 0 0
52 22 2 0 0 0 0
52 23 1 0 0 0 0
52 37 1 0 0 0 0
53 24 2 0 0 0 0
53 25 1 0 0 0 0
53 38 1 0 0 0 0
54 39 1 0 0 0 0
54 41 2 0 0 0 0
55 26 2 0 0 0 0
55 27 1 0 0 0 0
56 28 2 0 0 0 0
56 29 1 0 0 0 0
57 18 2 0 0 0 0
57 54 1 0 0 0 0
58 19 2 0 0 0 0
58 57 1 0 0 0 0
59 20 1 0 0 0 0
60 31 1 0 0 0 0
61 30 1 0 0 0 0
62 37 1 0 0 0 0
63 38 1 0 0 0 0
64 36 1 0 0 0 0
65 39 1 0 0 0 0
66 40 1 0 0 0 0
67 21 1 0 0 0 0
68 40 1 0 0 0 0
69 32 1 0 0 0 0
70 42 1 0 0 0 0
71 43 1 0 0 0 0
72 44 1 0 0 0 0
73 45 1 0 0 0 0
74 33 1 0 0 0 0
75 46 1 0 0 0 0
76 47 1 0 0 0 0
77 48 1 0 0 0 0
78 49 1 0 0 0 0
79 50 1 0 0 0 0
80 59 1 0 0 0 0
81 60 1 0 0 0 0
82 62 1 0 0 0 0
83 61 1 0 0 0 0
84 64 1 0 0 0 0
85 63 1 0 0 0 0
86 66 1 0 0 0 0
87 65 1 0 0 0 0
88 67 1 0 0 0 0
89 76 1 0 0 0 0
90 77 1 0 0 0 0
91 79 1 0 0 0 0
92 78 1 0 0 0 0
93 34 1 0 0 0 0
94 68 2 0 0 0 0
95 41 1 0 0 0 0
95 58 1 0 0 0 0
96 42 1 4 0 0 0
96 69 2 0 0 0 0
97 43 1 4 0 0 0
97 70 2 0 0 0 0
98 44 1 4 0 0 0
98 81 2 0 0 0 0
99 45 1 4 0 0 0
99 80 2 0 0 0 0
100 46 1 4 0 0 0
100 82 2 0 0 0 0
101 59 1 4 0 0 0
101 71 2 0 0 0 0
102 66 1 4 0 0 0
102 72 2 0 0 0 0
103 61 1 4 0 0 0
103 84 2 0 0 0 0
104 60 1 4 0 0 0
104 91 2 0 0 0 0
105 62 1 4 0 0 0
105 85 2 0 0 0 0
106 63 1 4 0 0 0
106 86 2 0 0 0 0
107 64 1 4 0 0 0
107 90 2 0 0 0 0
108 65 1 4 0 0 0
108 92 2 0 0 0 0
109 76 1 4 0 0 0
109 87 2 0 0 0 0
110 77 1 4 0 0 0
110 88 2 0 0 0 0
111 78 1 4 0 0 0
111 83 2 0 0 0 0
112 79 1 4 0 0 0
112 89 2 0 0 0 0
113 35 1 0 0 0 0
113 67 1 0 0 0 0
113 73 1 0 0 0 0
114 49 1 0 0 0 0
115 50 1 0 0 0 0
116 55 1 0 0 0 0
117 56 1 0 0 0 0
118 68 1 0 0 0 0
119 69 1 0 0 0 0
120 70 1 0 0 0 0
121 71 1 0 0 0 0
122 72 1 0 0 0 0
123 73 2 0 0 0 0
124 74 2 0 0 0 0
125 74 1 0 0 0 0
126 75 2 0 0 0 0
127 75 1 0 0 0 0
128 80 1 0 0 0 0
129 81 1 0 0 0 0
130 82 1 0 0 0 0
131 83 1 0 0 0 0
132 84 1 0 0 0 0
133 85 1 0 0 0 0
134 86 1 0 0 0 0
135 87 1 0 0 0 0
136 88 1 0 0 0 0
137 89 1 0 0 0 0
138 90 1 0 0 0 0
139 91 1 0 0 0 0
140 92 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0028116
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CCCCN)N=C(O)CN=C(O)CN=C(O)CCC(N=C(O)C(CC2=CC=CC=C2)N=C1O)C(O)=NC(C(C)O)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(C(C)C)C(O)=NC(C(C)O)C(O)=NC(CCC(O)=O)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)
> <INCHI_KEY>
FZIYBBAIZQGTHJ-UHFFFAOYSA-N
> <FORMULA>
C92H125N21O27
> <MOLECULAR_WEIGHT>
1957.132
> <EXACT_MASS>
1955.905377849
> <JCHEM_ACCEPTOR_COUNT>
46
> <JCHEM_ATOM_COUNT>
265
> <JCHEM_AVERAGE_POLARIZABILITY>
202.88351548457786
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-({[(1-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)butanoic acid
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
7.313246121999999
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
2.9701184351348173
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5681070188235005
> <JCHEM_POLAR_SURFACE_AREA>
815.7500000000006
> <JCHEM_REFRACTIVITY>
511.17039999999946
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3-(sec-butyl)-3H,6H,9H,10H,11H,14H,17H,20H,23H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-{[({1-[(1-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f46cc014680>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 15.357 -1.252 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 35.536 -8.843 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 35.591 -11.510 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 18.436 -1.189 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 28.581 -7.651 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 30.229 -12.953 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.099 0.097 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 23.164 -6.428 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 23.907 -5.079 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 21.625 -6.459 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 36.336 -1.041 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 37.810 -1.487 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 19.015 8.161 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 19.812 6.843 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.079 2.165 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 23.110 -3.761 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.828 -5.142 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 35.213 -2.095 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 38.161 -2.986 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 17.475 8.129 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.498 1.567 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 28.329 -33.001 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 28.384 -35.668 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 28.962 -26.319 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 26.680 -27.699 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 26.789 -33.033 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.844 -35.700 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 28.165 -25.001 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.883 -26.382 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 26.135 -1.031 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 34.958 -18.192 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 25.338 0.286 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 35.755 -19.510 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 21.352 6.875 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.209 3.699 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.773 -2.475 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 30.666 -34.288 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 29.017 -28.986 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 33.145 -4.890 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 35.121 -26.193 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 35.615 -6.085 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 23.743 2.922 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.609 5.525 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 32.730 -22.240 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.654 6.717 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 35.230 -31.526 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 34.794 -10.192 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.639 0.129 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.783 -6.333 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 31.026 -14.271 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.570 -3.793 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 29.126 -34.319 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 28.220 -27.668 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 34.685 -4.858 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.047 -34.382 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 26.626 -25.033 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 35.564 -3.594 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 37.038 -4.040 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.733 6.780 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 33.418 -18.224 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 25.392 -2.381 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 31.408 -32.938 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 30.557 -28.954 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 21.516 -1.126 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 32.402 -6.239 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 33.582 -26.224 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 14.505 2.733 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 35.918 -27.510 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 26.080 1.635 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 22.946 4.239 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.070 5.494 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 33.527 -23.557 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 14.451 5.399 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 37.294 -19.478 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 36.027 -32.844 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 33.254 -10.223 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 18.382 1.478 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 28.526 -4.984 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 32.566 -14.239 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 15.936 8.098 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 32.675 -19.573 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 32.948 -32.907 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 26.189 -3.698 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 23.055 -1.094 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 31.354 -30.272 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 32.839 -27.573 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 33.200 -7.557 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 16.045 2.764 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 32.512 -11.573 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 19.179 0.160 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 33.363 -15.557 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 30.066 -4.953 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 22.094 8.224 0.000 0.00 0.00 N+0 HETATM 94 N UNK 0 37.458 -27.479 0.000 0.00 0.00 N+0 HETATM 95 N UNK 0 37.070 -5.580 0.000 0.00 0.00 N+0 HETATM 96 N UNK 0 25.283 2.953 0.000 0.00 0.00 N+0 HETATM 97 N UNK 0 21.406 4.208 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 33.472 -20.891 0.000 0.00 0.00 N+0 HETATM 99 N UNK 0 14.396 8.066 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 33.691 -31.558 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 18.273 6.812 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 32.784 -24.907 0.000 0.00 0.00 N+0 HETATM 103 N UNK 0 23.852 -2.412 0.000 0.00 0.00 N+0 HETATM 104 N UNK 0 32.621 -16.906 0.000 0.00 0.00 N+0 HETATM 105 N UNK 0 30.611 -31.621 0.000 0.00 0.00 N+0 HETATM 106 N UNK 0 31.299 -27.605 0.000 0.00 0.00 N+0 HETATM 107 N UNK 0 20.718 0.192 0.000 0.00 0.00 N+0 HETATM 108 N UNK 0 30.863 -6.270 0.000 0.00 0.00 N+0 HETATM 109 N UNK 0 32.457 -8.906 0.000 0.00 0.00 N+0 HETATM 110 N UNK 0 16.842 1.446 0.000 0.00 0.00 N+0 HETATM 111 N UNK 0 27.729 -3.667 0.000 0.00 0.00 N+0 HETATM 112 N UNK 0 33.309 -12.890 0.000 0.00 0.00 N+0 HETATM 113 N UNK 0 13.708 4.050 0.000 0.00 0.00 N+0 HETATM 114 O UNK 0 26.244 -6.365 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 30.284 -15.620 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 24.507 -34.414 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 25.829 -23.715 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 35.176 -28.860 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 27.620 1.667 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 23.689 5.588 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 18.327 4.145 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 35.067 -23.526 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 15.990 5.431 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 38.037 -18.129 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 38.091 -20.796 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 35.285 -34.193 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 37.567 -32.812 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 16.678 9.447 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 31.136 -19.604 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 33.745 -34.225 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 25.447 -5.047 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 23.798 0.255 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 32.894 -30.240 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 33.636 -28.891 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 34.739 -7.525 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 16.787 4.113 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 30.972 -11.604 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 19.371 -1.368 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 34.903 -15.526 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 30.808 -3.604 0.000 0.00 0.00 O+0 CONECT 1 7 CONECT 2 47 CONECT 3 47 CONECT 4 48 CONECT 5 49 CONECT 6 50 CONECT 7 1 48 CONECT 8 9 10 CONECT 9 8 16 CONECT 10 8 17 CONECT 11 12 18 CONECT 12 11 19 CONECT 13 14 20 CONECT 14 13 34 CONECT 15 21 35 CONECT 16 9 51 CONECT 17 10 51 CONECT 18 11 57 CONECT 19 12 58 CONECT 20 13 59 CONECT 21 15 67 CONECT 22 26 52 CONECT 23 27 52 CONECT 24 28 53 CONECT 25 29 53 CONECT 26 22 55 CONECT 27 23 55 CONECT 28 24 56 CONECT 29 25 56 CONECT 30 32 61 CONECT 31 33 60 CONECT 32 30 69 CONECT 33 31 74 CONECT 34 14 93 CONECT 35 15 113 CONECT 36 51 64 CONECT 37 52 62 CONECT 38 53 63 CONECT 39 54 65 CONECT 40 66 68 CONECT 41 54 95 CONECT 42 70 96 CONECT 43 71 97 CONECT 44 72 98 CONECT 45 73 99 CONECT 46 75 100 CONECT 47 2 3 76 CONECT 48 4 7 77 CONECT 49 5 78 114 CONECT 50 6 79 115 CONECT 51 16 17 36 CONECT 52 22 23 37 CONECT 53 24 25 38 CONECT 54 39 41 57 CONECT 55 26 27 116 CONECT 56 28 29 117 CONECT 57 18 54 58 CONECT 58 19 57 95 CONECT 59 20 80 101 CONECT 60 31 81 104 CONECT 61 30 83 103 CONECT 62 37 82 105 CONECT 63 38 85 106 CONECT 64 36 84 107 CONECT 65 39 87 108 CONECT 66 40 86 102 CONECT 67 21 88 113 CONECT 68 40 94 118 CONECT 69 32 96 119 CONECT 70 42 97 120 CONECT 71 43 101 121 CONECT 72 44 102 122 CONECT 73 45 113 123 CONECT 74 33 124 125 CONECT 75 46 126 127 CONECT 76 47 89 109 CONECT 77 48 90 110 CONECT 78 49 92 111 CONECT 79 50 91 112 CONECT 80 59 99 128 CONECT 81 60 98 129 CONECT 82 62 100 130 CONECT 83 61 111 131 CONECT 84 64 103 132 CONECT 85 63 105 133 CONECT 86 66 106 134 CONECT 87 65 109 135 CONECT 88 67 110 136 CONECT 89 76 112 137 CONECT 90 77 107 138 CONECT 91 79 104 139 CONECT 92 78 108 140 CONECT 93 34 CONECT 94 68 CONECT 95 41 58 CONECT 96 42 69 CONECT 97 43 70 CONECT 98 44 81 CONECT 99 45 80 CONECT 100 46 82 CONECT 101 59 71 CONECT 102 66 72 CONECT 103 61 84 CONECT 104 60 91 CONECT 105 62 85 CONECT 106 63 86 CONECT 107 64 90 CONECT 108 65 92 CONECT 109 76 87 CONECT 110 77 88 CONECT 111 78 83 CONECT 112 79 89 CONECT 113 35 67 73 CONECT 114 49 CONECT 115 50 CONECT 116 55 CONECT 117 56 CONECT 118 68 CONECT 119 69 CONECT 120 70 CONECT 121 71 CONECT 122 72 CONECT 123 73 CONECT 124 74 CONECT 125 74 CONECT 126 75 CONECT 127 75 CONECT 128 80 CONECT 129 81 CONECT 130 82 CONECT 131 83 CONECT 132 84 CONECT 133 85 CONECT 134 86 CONECT 135 87 CONECT 136 88 CONECT 137 89 CONECT 138 90 CONECT 139 91 CONECT 140 92 MASTER 0 0 0 0 0 0 0 0 140 0 292 0 END SMILES for #<Metabolite:0x00007f46cc014680>CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CCCCN)N=C(O)CN=C(O)CN=C(O)CCC(N=C(O)C(CC2=CC=CC=C2)N=C1O)C(O)=NC(C(C)O)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(C(C)C)C(O)=NC(C(C)O)C(O)=NC(CCC(O)=O)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O INCHI for #<Metabolite:0x00007f46cc014680>InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127) 3D Structure for #<Metabolite:0x00007f46cc014680> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C92H125N21O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1957.132 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1955.905377849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-({[(1-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3-(sec-butyl)-3H,6H,9H,10H,11H,14H,17H,20H,23H,26H,27H,28H,28aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-{[({1-[(1-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CCCCN)N=C(O)CN=C(O)CN=C(O)CCC(N=C(O)C(CC2=CC=CC=C2)N=C1O)C(O)=NC(C(C)O)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=NC(C(C)C)C(O)=NC(C(C)O)C(O)=NC(CCC(O)=O)C(O)=NCC(O)=NC(CC(O)=N)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FZIYBBAIZQGTHJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684526 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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