Showing NP-Card for [Ile2,4,7]Surfactin (NP0023482)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:33:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023482 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Ile2,4,7]Surfactin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [Ile2,4,7]Surfactin is found in Bacillus. [Ile2,4,7]Surfactin was first documented in 1997 (PMID: 9230480). Based on a literature review very few articles have been published on [Ile2,4,7]Surfactin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023482 ([Ile2,4,7]Surfactin)
Mrv1652307042108183D
163163 0 0 0 0 999 V2000
-8.4035 0.6446 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4904 0.3799 0.8541 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7868 1.3856 1.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9928 0.9981 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 1.2738 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8727 -0.0561 1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 -1.0863 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -2.2564 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 -0.9075 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9429 -1.3827 -1.2948 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1256 -1.3737 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -2.6267 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -2.6010 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -3.9583 0.4616 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.4612 6.9761 -2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 4.9343 1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 5.0758 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0660 6.1141 1.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3792 5.0585 -0.2060 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023482 ([Ile2,4,7]Surfactin)
RDKit 3D
163163 0 0 0 0 0 0 0 0999 V2000
-8.4035 0.6446 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4904 0.3799 0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7868 1.3856 1.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9928 0.9981 3.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2679 1.2738 1.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8727 -0.0561 1.8929 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3945 -1.0863 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -2.2564 1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 -0.9075 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1256 -1.3737 0.4305 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -2.6267 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -2.6010 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.0605 1.3765 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023482 ([Ile2,4,7]Surfactin)
Mrv1652307042108183D
163163 0 0 0 0 999 V2000
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2.3090 2.6041 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9054 4.7954 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 3.4439 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 5.0451 2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 3.6770 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 4.7184 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 2.9271 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 4.6995 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3906 4.2266 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 2.9694 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 1.9606 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
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28 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 5 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 1 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 6 0 0 0
6 83 1 0 0 0 0
9 84 1 6 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
11 87 1 6 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
14 94 1 0 0 0 0
17 95 1 6 0 0 0
18 96 1 1 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
25106 1 1 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
30111 1 0 0 0 0
31112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 1 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 0 0 0 0
40125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
43130 1 1 0 0 0
44131 1 0 0 0 0
44132 1 0 0 0 0
44133 1 0 0 0 0
45134 1 0 0 0 0
45135 1 0 0 0 0
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50138 1 6 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 0 0 0 0
52143 1 0 0 0 0
53144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
57148 1 1 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 1 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
62158 1 0 0 0 0
65159 1 6 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
69162 1 0 0 0 0
70163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023482
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H91N7O13/c1-13-32(10)43-50(69)55-38(26-31(8)9)48(67)58-44(33(11)14-2)51(70)56-39(28-42(63)64)47(66)54-37(25-30(6)7)49(68)59-45(34(12)15-3)52(71)72-35(22-20-18-16-17-19-21-29(4)5)27-40(60)53-36(46(65)57-43)23-24-41(61)62/h29-39,43-45H,13-28H2,1-12H3,(H,53,60)(H,54,66)(H,55,69)(H,56,70)(H,57,65)(H,58,67)(H,59,68)(H,61,62)(H,63,64)/t32-,33+,34-,35+,36+,37+,38-,39-,43-,44-,45-/m0/s1
> <INCHI_KEY>
OSAWXHGUPKHCMT-SCKMTRHSSA-N
> <FORMULA>
C52H91N7O13
> <MOLECULAR_WEIGHT>
1022.336
> <EXACT_MASS>
1021.667486018
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
113.5005511912675
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15S,18S,21R,25R)-12-[(2R)-butan-2-yl]-3,18-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(8-methylnonyl)-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
5.952803647
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.463676283857714
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.847103347804603
> <JCHEM_POLAR_SURFACE_AREA>
304.5999999999999
> <JCHEM_REFRACTIVITY>
267.2961000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.83e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15S,18S,21R,25R)-12-[(2R)-butan-2-yl]-3,18-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(8-methylnonyl)-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023482 ([Ile2,4,7]Surfactin)
RDKit 3D
163163 0 0 0 0 0 0 0 0999 V2000
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1.5671 3.9714 2.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 3.8796 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 3.9289 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0339 2.0157 3.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3090 2.6041 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3209 3.6770 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2844 2.9694 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 1.9606 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 5.3253 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 4.9091 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 4.5460 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 6.8929 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0021 7.3387 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 7.3687 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1821 8.5210 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8419 6.1229 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 7.8190 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 7.3903 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6991 5.0116 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1385 3.3636 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 5.5864 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 5.7954 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 3.7508 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 4.4290 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
17 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
25 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
35 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
49 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
57 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
65 70 1 0
70 71 1 0
71 72 2 0
71 5 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 1
4 79 1 0
4 80 1 0
4 81 1 0
5 82 1 6
6 83 1 0
9 84 1 6
10 85 1 0
10 86 1 0
11 87 1 6
12 88 1 0
12 89 1 0
12 90 1 0
13 91 1 0
13 92 1 0
13 93 1 0
14 94 1 0
17 95 1 6
18 96 1 1
19 97 1 0
19 98 1 0
19 99 1 0
20100 1 0
20101 1 0
21102 1 0
21103 1 0
21104 1 0
22105 1 0
25106 1 1
26107 1 0
26108 1 0
27109 1 0
27110 1 0
30111 1 0
31112 1 0
34113 1 0
34114 1 0
35115 1 1
36116 1 0
36117 1 0
37118 1 0
37119 1 0
38120 1 0
38121 1 0
39122 1 0
39123 1 0
40124 1 0
40125 1 0
41126 1 0
41127 1 0
42128 1 0
42129 1 0
43130 1 1
44131 1 0
44132 1 0
44133 1 0
45134 1 0
45135 1 0
45136 1 0
49137 1 6
50138 1 6
51139 1 0
51140 1 0
51141 1 0
52142 1 0
52143 1 0
53144 1 0
53145 1 0
53146 1 0
54147 1 0
57148 1 1
58149 1 0
58150 1 0
59151 1 1
60152 1 0
60153 1 0
60154 1 0
61155 1 0
61156 1 0
61157 1 0
62158 1 0
65159 1 6
66160 1 0
66161 1 0
69162 1 0
70163 1 0
M END
PDB for NP0023482 ([Ile2,4,7]Surfactin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.403 0.645 -0.624 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.490 0.380 0.854 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.787 1.386 1.700 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.993 0.998 3.182 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.268 1.274 1.485 0.00 0.00 C+0 HETATM 6 N UNK 0 -5.873 -0.056 1.893 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.394 -1.086 1.066 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.824 -2.256 1.207 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.364 -0.908 -0.028 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.943 -1.383 -1.295 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.059 -1.275 -2.497 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.790 -2.045 -2.452 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.841 -1.708 -3.751 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.126 -1.374 0.431 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.737 -2.627 1.005 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.071 -2.601 2.101 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.026 -3.958 0.462 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.550 -4.873 1.550 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.866 -6.215 0.848 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.543 -5.189 2.635 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.264 -6.156 3.610 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.909 -4.632 -0.171 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.784 -4.188 -0.825 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.676 -4.557 -2.083 0.00 0.00 O+0 HETATM 25 C UNK 0 0.353 -3.364 -0.398 0.00 0.00 C+0 HETATM 26 C UNK 0 1.492 -4.074 0.259 0.00 0.00 C+0 HETATM 27 C UNK 0 2.204 -5.119 -0.493 0.00 0.00 C+0 HETATM 28 C UNK 0 1.486 -6.349 -0.816 0.00 0.00 C+0 HETATM 29 O UNK 0 0.426 -6.674 -0.284 0.00 0.00 O+0 HETATM 30 O UNK 0 2.054 -7.183 -1.785 0.00 0.00 O+0 HETATM 31 N UNK 0 0.790 -2.512 -1.493 0.00 0.00 N+0 HETATM 32 C UNK 0 1.748 -1.499 -1.490 0.00 0.00 C+0 HETATM 33 O UNK 0 1.414 -0.311 -1.879 0.00 0.00 O+0 HETATM 34 C UNK 0 3.169 -1.563 -1.092 0.00 0.00 C+0 HETATM 35 C UNK 0 3.534 -0.503 -0.059 0.00 0.00 C+0 HETATM 36 C UNK 0 4.810 0.204 -0.437 0.00 0.00 C+0 HETATM 37 C UNK 0 5.969 -0.763 -0.509 0.00 0.00 C+0 HETATM 38 C UNK 0 7.234 -0.027 -0.906 0.00 0.00 C+0 HETATM 39 C UNK 0 8.425 -0.990 -0.946 0.00 0.00 C+0 HETATM 40 C UNK 0 9.604 -0.192 -1.358 0.00 0.00 C+0 HETATM 41 C UNK 0 10.914 -0.845 -1.495 0.00 0.00 C+0 HETATM 42 C UNK 0 11.598 -1.442 -0.347 0.00 0.00 C+0 HETATM 43 C UNK 0 11.018 -2.546 0.425 0.00 0.00 C+0 HETATM 44 C UNK 0 10.709 -3.793 -0.371 0.00 0.00 C+0 HETATM 45 C UNK 0 12.139 -3.016 1.412 0.00 0.00 C+0 HETATM 46 O UNK 0 2.457 0.243 0.269 0.00 0.00 O+0 HETATM 47 C UNK 0 2.061 1.377 0.816 0.00 0.00 C+0 HETATM 48 O UNK 0 1.950 1.562 2.083 0.00 0.00 O+0 HETATM 49 C UNK 0 1.665 2.643 0.073 0.00 0.00 C+0 HETATM 50 C UNK 0 2.126 3.852 0.827 0.00 0.00 C+0 HETATM 51 C UNK 0 1.567 3.971 2.220 0.00 0.00 C+0 HETATM 52 C UNK 0 3.659 3.880 0.960 0.00 0.00 C+0 HETATM 53 C UNK 0 4.312 3.929 -0.388 0.00 0.00 C+0 HETATM 54 N UNK 0 0.274 2.614 -0.277 0.00 0.00 N+0 HETATM 55 C UNK 0 -0.833 3.248 0.293 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.682 2.464 0.861 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.188 4.682 0.345 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.673 5.126 -1.021 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.027 6.579 -1.097 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.841 7.471 -0.767 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.461 6.976 -2.493 0.00 0.00 C+0 HETATM 62 N UNK 0 -2.175 4.934 1.397 0.00 0.00 N+0 HETATM 63 C UNK 0 -3.534 5.076 1.333 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.066 6.114 1.865 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.559 4.161 0.709 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.379 5.059 -0.206 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.436 4.289 -0.894 0.00 0.00 C+0 HETATM 68 O UNK 0 -7.569 4.172 -0.393 0.00 0.00 O+0 HETATM 69 O UNK 0 -6.140 3.688 -2.133 0.00 0.00 O+0 HETATM 70 N UNK 0 -5.337 3.643 1.816 0.00 0.00 N+0 HETATM 71 C UNK 0 -5.537 2.331 2.228 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.034 2.016 3.375 0.00 0.00 O+0 HETATM 73 H UNK 0 -8.773 -0.254 -1.187 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.149 1.454 -0.878 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.422 0.959 -0.994 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.163 -0.654 1.098 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.589 0.437 1.103 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.168 2.379 1.515 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.905 1.532 3.571 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.198 -0.077 3.290 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.150 1.313 3.808 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.072 1.349 0.389 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.976 -0.241 2.942 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.288 0.235 -0.100 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.436 -2.380 -1.230 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.822 -0.698 -1.521 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.875 -0.173 -2.649 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.977 -3.144 -2.384 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.083 -1.684 -1.713 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.286 -1.881 -3.454 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.543 -2.751 -3.997 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.928 -1.756 -3.537 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.595 -1.068 -4.597 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.300 -0.689 0.371 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.895 -3.908 -0.273 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.432 -4.459 2.024 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.005 -6.092 -0.235 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.860 -6.524 1.249 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.091 -6.968 1.021 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.307 -4.331 3.288 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.652 -5.710 2.284 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.344 -5.927 3.640 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.035 -7.210 3.315 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.874 -6.033 4.643 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.023 -5.705 -0.122 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.062 -2.699 0.429 0.00 0.00 H+0 HETATM 107 H UNK 0 2.151 -3.362 0.801 0.00 0.00 H+0 HETATM 108 H UNK 0 0.994 -4.623 1.142 0.00 0.00 H+0 HETATM 109 H UNK 0 2.636 -4.650 -1.423 0.00 0.00 H+0 HETATM 110 H UNK 0 3.130 -5.377 0.116 0.00 0.00 H+0 HETATM 111 H UNK 0 3.032 -7.408 -1.821 0.00 0.00 H+0 HETATM 112 H UNK 0 0.309 -2.680 -2.429 0.00 0.00 H+0 HETATM 113 H UNK 0 3.568 -2.547 -0.867 0.00 0.00 H+0 HETATM 114 H UNK 0 3.734 -1.261 -2.042 0.00 0.00 H+0 HETATM 115 H UNK 0 3.845 -1.141 0.843 0.00 0.00 H+0 HETATM 116 H UNK 0 5.016 0.973 0.329 0.00 0.00 H+0 HETATM 117 H UNK 0 4.760 0.697 -1.413 0.00 0.00 H+0 HETATM 118 H UNK 0 5.762 -1.642 -1.135 0.00 0.00 H+0 HETATM 119 H UNK 0 6.155 -1.162 0.517 0.00 0.00 H+0 HETATM 120 H UNK 0 7.471 0.710 -0.112 0.00 0.00 H+0 HETATM 121 H UNK 0 7.158 0.510 -1.853 0.00 0.00 H+0 HETATM 122 H UNK 0 8.493 -1.470 0.020 0.00 0.00 H+0 HETATM 123 H UNK 0 8.199 -1.734 -1.759 0.00 0.00 H+0 HETATM 124 H UNK 0 9.735 0.715 -0.675 0.00 0.00 H+0 HETATM 125 H UNK 0 9.399 0.319 -2.361 0.00 0.00 H+0 HETATM 126 H UNK 0 11.625 -0.033 -1.895 0.00 0.00 H+0 HETATM 127 H UNK 0 10.872 -1.537 -2.393 0.00 0.00 H+0 HETATM 128 H UNK 0 12.691 -1.685 -0.600 0.00 0.00 H+0 HETATM 129 H UNK 0 11.758 -0.586 0.407 0.00 0.00 H+0 HETATM 130 H UNK 0 10.186 -2.340 1.103 0.00 0.00 H+0 HETATM 131 H UNK 0 10.549 -4.603 0.387 0.00 0.00 H+0 HETATM 132 H UNK 0 11.543 -4.117 -1.008 0.00 0.00 H+0 HETATM 133 H UNK 0 9.749 -3.695 -0.917 0.00 0.00 H+0 HETATM 134 H UNK 0 11.705 -3.849 1.959 0.00 0.00 H+0 HETATM 135 H UNK 0 12.344 -2.142 2.053 0.00 0.00 H+0 HETATM 136 H UNK 0 12.996 -3.292 0.763 0.00 0.00 H+0 HETATM 137 H UNK 0 2.309 2.604 -0.855 0.00 0.00 H+0 HETATM 138 H UNK 0 1.905 4.795 0.262 0.00 0.00 H+0 HETATM 139 H UNK 0 0.604 3.444 2.349 0.00 0.00 H+0 HETATM 140 H UNK 0 1.349 5.045 2.407 0.00 0.00 H+0 HETATM 141 H UNK 0 2.321 3.677 2.982 0.00 0.00 H+0 HETATM 142 H UNK 0 3.982 4.718 1.584 0.00 0.00 H+0 HETATM 143 H UNK 0 3.926 2.927 1.470 0.00 0.00 H+0 HETATM 144 H UNK 0 3.819 4.699 -1.034 0.00 0.00 H+0 HETATM 145 H UNK 0 5.391 4.227 -0.272 0.00 0.00 H+0 HETATM 146 H UNK 0 4.284 2.969 -0.889 0.00 0.00 H+0 HETATM 147 H UNK 0 0.077 1.961 -1.134 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.287 5.325 0.533 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.862 4.909 -1.730 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.559 4.546 -1.313 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.829 6.893 -0.408 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.002 7.339 -1.481 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.507 7.369 0.282 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.182 8.521 -0.894 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.842 6.123 -3.064 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.198 7.819 -2.467 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.591 7.390 -3.083 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.699 5.012 2.358 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.138 3.364 0.113 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.734 5.586 -0.933 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.892 5.795 0.465 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.232 3.751 -2.528 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.807 4.429 2.387 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 5 78 CONECT 4 3 79 80 81 CONECT 5 3 6 71 82 CONECT 6 5 7 83 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 84 CONECT 10 9 11 85 86 CONECT 11 10 12 13 87 CONECT 12 11 88 89 90 CONECT 13 11 91 92 93 CONECT 14 9 15 94 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 95 CONECT 18 17 19 20 96 CONECT 19 18 97 98 99 CONECT 20 18 21 100 101 CONECT 21 20 102 103 104 CONECT 22 17 23 105 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 31 106 CONECT 26 25 27 107 108 CONECT 27 26 28 109 110 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 111 CONECT 31 25 32 112 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 113 114 CONECT 35 34 36 46 115 CONECT 36 35 37 116 117 CONECT 37 36 38 118 119 CONECT 38 37 39 120 121 CONECT 39 38 40 122 123 CONECT 40 39 41 124 125 CONECT 41 40 42 126 127 CONECT 42 41 43 128 129 CONECT 43 42 44 45 130 CONECT 44 43 131 132 133 CONECT 45 43 134 135 136 CONECT 46 35 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 137 CONECT 50 49 51 52 138 CONECT 51 50 139 140 141 CONECT 52 50 53 142 143 CONECT 53 52 144 145 146 CONECT 54 49 55 147 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 148 CONECT 58 57 59 149 150 CONECT 59 58 60 61 151 CONECT 60 59 152 153 154 CONECT 61 59 155 156 157 CONECT 62 57 63 158 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 159 CONECT 66 65 67 160 161 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 162 CONECT 70 65 71 163 CONECT 71 70 72 5 CONECT 72 71 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 6 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 12 CONECT 91 13 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 19 CONECT 99 19 CONECT 100 20 CONECT 101 20 CONECT 102 21 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 25 CONECT 107 26 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 30 CONECT 112 31 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 39 CONECT 124 40 CONECT 125 40 CONECT 126 41 CONECT 127 41 CONECT 128 42 CONECT 129 42 CONECT 130 43 CONECT 131 44 CONECT 132 44 CONECT 133 44 CONECT 134 45 CONECT 135 45 CONECT 136 45 CONECT 137 49 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 53 CONECT 147 54 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 60 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 61 CONECT 158 62 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 69 CONECT 163 70 MASTER 0 0 0 0 0 0 0 0 163 0 326 0 END SMILES for NP0023482 ([Ile2,4,7]Surfactin)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023482 ([Ile2,4,7]Surfactin)InChI=1S/C52H91N7O13/c1-13-32(10)43-50(69)55-38(26-31(8)9)48(67)58-44(33(11)14-2)51(70)56-39(28-42(63)64)47(66)54-37(25-30(6)7)49(68)59-45(34(12)15-3)52(71)72-35(22-20-18-16-17-19-21-29(4)5)27-40(60)53-36(46(65)57-43)23-24-41(61)62/h29-39,43-45H,13-28H2,1-12H3,(H,53,60)(H,54,66)(H,55,69)(H,56,70)(H,57,65)(H,58,67)(H,59,68)(H,61,62)(H,63,64)/t32-,33+,34-,35+,36+,37+,38-,39-,43-,44-,45-/m0/s1 3D Structure for NP0023482 ([Ile2,4,7]Surfactin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H91N7O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1022.3360 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1021.66749 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,15S,18S,21R,25R)-12-[(2R)-butan-2-yl]-3,18-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(8-methylnonyl)-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6R,9S,12S,15S,18S,21R,25R)-12-[(2R)-butan-2-yl]-3,18-bis[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(8-methylnonyl)-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)[C@@H](CCC(O)=O)NC(=O)CC(CCCCCCCC(C)C)OC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)C(CC(C)C)NC1=O)C(C)CC)C(C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H91N7O13/c1-13-32(10)43-50(69)55-38(26-31(8)9)48(67)58-44(33(11)14-2)51(70)56-39(28-42(63)64)47(66)54-37(25-30(6)7)49(68)59-45(34(12)15-3)52(71)72-35(22-20-18-16-17-19-21-29(4)5)27-40(60)53-36(46(65)57-43)23-24-41(61)62/h29-39,43-45H,13-28H2,1-12H3,(H,53,60)(H,54,66)(H,55,69)(H,56,70)(H,57,65)(H,58,67)(H,59,68)(H,61,62)(H,63,64)/t32?,33?,34?,35?,36-,37-,38?,39+,43+,44+,45+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OSAWXHGUPKHCMT-SCKMTRHSSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010540 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445596 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586015 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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