Showing NP-Card for 3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid (NP0233124)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-06 14:36:53 UTC | |||||||||||||||
| Updated at | 2022-09-06 14:36:53 UTC | |||||||||||||||
| NP-MRD ID | NP0233124 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid | |||||||||||||||
| Description | Surfactin D belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Surfactin D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on surfactin D. | |||||||||||||||
| Structure |  MOL for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)
Mrv1652309062216362D
74 74 0 0 1 0 999 V2000
-7.8822 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)
RDKit 3D
169169 0 0 0 0 0 0 0 0999 V2000
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-3.2401 -4.0046 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 -2.2375 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4512 -2.5564 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -3.8509 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 -5.0452 3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 -4.6587 4.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -6.0766 4.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 -5.4924 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -3.6744 5.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 -2.6459 4.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 -4.2940 5.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 2 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 24 1 0
22 23 2 0
19 25 1 0
25 26 1 0
25 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
28 33 1 0
33 34 1 0
33 35 2 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
36 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
44 48 1 0
48 49 1 0
48 50 2 0
50 51 1 0
51 52 1 0
52 53 1 0
53 55 1 0
53 54 2 0
51 56 1 0
56 57 1 0
56 58 2 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
59 64 1 0
64 65 1 0
64 66 2 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
67 72 1 0
72 73 2 0
72 74 1 0
74 14 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
3 79 1 0
3 80 1 0
3 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
7 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
9 93 1 0
10 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
13100 1 0
13101 1 0
14102 1 6
15103 1 0
15104 1 0
17105 1 0
19106 1 1
20107 1 0
20108 1 0
21109 1 0
21110 1 0
24111 1 0
26112 1 0
28113 1 6
29114 1 0
29115 1 0
30116 1 0
31117 1 0
31118 1 0
31119 1 0
32120 1 0
32121 1 0
32122 1 0
34123 1 0
36124 1 6
37125 1 0
37126 1 0
38127 1 0
39128 1 0
39129 1 0
39130 1 0
40131 1 0
40132 1 0
40133 1 0
42134 1 0
44135 1 1
45136 1 0
46137 1 0
46138 1 0
46139 1 0
47140 1 0
47141 1 0
47142 1 0
49143 1 0
51144 1 1
52145 1 0
52146 1 0
55147 1 0
57148 1 0
59149 1 6
60150 1 0
60151 1 0
61152 1 0
62153 1 0
62154 1 0
62155 1 0
63156 1 0
63157 1 0
63158 1 0
65159 1 0
67160 1 1
68161 1 0
68162 1 0
69163 1 0
70164 1 0
70165 1 0
70166 1 0
71167 1 0
71168 1 0
71169 1 0
M END
3D SDF for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)
Mrv1652309062216362D
74 74 0 0 1 0 999 V2000
-7.8822 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1677 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1677 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4532 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7387 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4519 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0230 0.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6915 0.7288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0618 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 2.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 1.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 2.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8404 3.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0837 3.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 4.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 4.7826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 2.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 1.3558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 2.6784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 2.3661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0021 3.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5862 2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6543 3.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 2.5589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 3.0640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0702 3.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7225 4.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6112 5.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4861 4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9451 2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5974 3.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0565 1.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 1.6220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4723 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3610 2.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2359 1.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9314 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6950 0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2791 0.2994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5155 0.6117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6269 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3905 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0427 -0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5018 -1.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8633 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9746 -0.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 0.4189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 -0.0863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5587 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3223 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1469 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4337 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 1.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 -0.2791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 0.0332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3792 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7951 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -1.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -1.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 4 0 0 0
16 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
19 25 1 0 0 0 0
25 26 1 4 0 0 0
25 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 4 0 0 0
33 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 4 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 4 0 0 0
48 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 6 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
51 56 1 0 0 0 0
56 57 1 4 0 0 0
56 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
59 64 1 0 0 0 0
64 65 1 4 0 0 0
64 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
14 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0233124
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCCCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(O)=O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(O)=O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1
> <INCHI_KEY>
HPBKRTWLUQRMNA-PTYDTDROSA-N
> <FORMULA>
C54H95N7O13
> <MOLECULAR_WEIGHT>
1050.39
> <EXACT_MASS>
1049.698786147
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
116.93300136542487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid
> <JCHEM_LOGP>
12.423262406000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.3144193667065034
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.90508722784865
> <JCHEM_POLAR_SURFACE_AREA>
329.03
> <JCHEM_REFRACTIVITY>
280.30400000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)PDB for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)HEADER PROTEIN 06-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-SEP-22 0 HETATM 1 C UNK 0 -14.713 1.360 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.380 0.590 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.380 -0.950 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.046 1.360 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.712 0.590 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.379 1.360 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.045 0.590 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.711 1.360 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.378 0.590 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.044 1.360 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.710 0.590 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.377 1.360 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.043 0.590 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.291 1.360 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.115 2.355 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.698 3.781 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.112 5.090 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 2.234 3.667 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 3.610 4.640 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.435 6.170 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.023 6.784 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.848 8.314 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 3.086 9.230 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 0.436 8.927 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.035 4.057 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 5.243 2.531 0.000 0.00 0.00 O+0 HETATM 27 N UNK 0 6.253 5.000 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 7.678 4.417 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.471 5.943 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.045 6.526 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.828 5.583 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.837 8.051 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.896 5.360 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 8.688 6.886 0.000 0.00 0.00 O+0 HETATM 35 N UNK 0 10.321 4.777 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 11.539 5.720 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.331 7.245 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.549 8.188 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.341 9.714 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 13.974 7.605 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.964 5.137 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 14.182 6.079 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 13.172 3.611 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 14.597 3.028 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.815 3.971 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 15.607 5.497 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 17.240 3.388 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.805 1.502 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 16.231 0.919 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 13.588 0.559 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 12.162 1.142 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.370 -0.384 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.796 -0.967 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 15.013 -0.024 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 14.003 -2.493 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 10.945 0.199 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 11.153 -1.327 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 9.519 0.782 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 8.302 -0.161 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.510 -1.687 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 9.935 -2.270 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 11.474 -2.223 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 10.143 -3.796 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 6.876 0.422 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 6.669 1.948 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 5.659 -0.521 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 4.233 0.062 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 4.441 -1.464 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 5.867 -2.047 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.084 -1.104 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.074 -3.573 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.016 -0.881 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.224 -2.407 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 1.590 -0.298 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 74 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 25 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 19 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 28 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 48 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 44 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 56 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 64 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 72 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 67 73 74 CONECT 73 72 CONECT 74 72 14 MASTER 0 0 0 0 0 0 0 0 74 0 148 0 END 3D PDB for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)SMILES for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)CC(C)CCCCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(O)=O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(O)=O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)O1 INCHI for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1 Structure for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid)
3D Structure for NP0233124 (3-[(3s,6r,9s,12s,15r,18s,21s,25r)-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-12-isopropyl-25-(11-methyldodecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C54H95N7O13 | |||||||||||||||
| Average Mass | 1050.3900 Da | |||||||||||||||
| Monoisotopic Mass | 1049.69879 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(C)CCCCCCCCCC[C@@H]1CC(O)=N[C@@H](CCC(O)=O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(O)=O)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](CC(C)C)C(=O)O1 | |||||||||||||||
| InChI Identifier | InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)58-41(27-34(7)8)52(71)61-47(36(11)12)53(72)59-42(30-46(65)66)51(70)57-40(26-33(5)6)50(69)60-43(28-35(9)10)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,70)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,63,64)(H,65,66)/t37-,38+,39+,40-,41-,42+,43+,47+/m1/s1 | |||||||||||||||
| InChI Key | HPBKRTWLUQRMNA-PTYDTDROSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||
| Class | Peptidomimetics | |||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||
| Chemspider ID | 28533732 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 70789015 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | 71979 | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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