Showing NP-Card for Pyoverdin (NP0013185)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:37:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pyoverdin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pyoverdin is found in Pseudomonas. It was first documented in 1989 (PMID: 2509364). Based on a literature review very few articles have been published on 4-({1-[(1-{[4-azanidyl-1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-4-oxobutyl]-C-hydroxycarbonimidoyl}-4-hydroxy-4-iminiumylbutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-2-[1-({[(1S)-5-[(3-carboxy-1-hydroxypropylidene)amino]-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-1-yl](hydroxy)methylidene}amino)-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidin-1-ium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013185 (Pyoverdin)
Mrv1652307042106553D
151154 0 0 0 0 999 V2000
-11.6944 -2.2394 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 -2.1472 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -1.6416 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -2.6435 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9774 -2.0901 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7095 -0.6288 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4179 -0.4268 0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.1190 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.0251 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 0.1013 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7146 0.0646 1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4593 1.1359 2.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9618 2.4742 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 3.6701 2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.6532 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.6045 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1072 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -1.0046 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.7556 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 -2.8697 -1.7124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4863 -4.1967 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.5524 -4.5753 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.8580 -1.2541 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.0786 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8357 0.8244 -1.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2544 2.2962 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.3343 1.3255 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 2.9062 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 7.1259 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3101 6.9778 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5060 0.4543 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2875 -3.1931 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -4.2973 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3091 5.4042 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1571 0.9858 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.7997 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 4.4294 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.7723 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9463 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6642 -2.2285 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.0507 5.3266 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.3539 4.5948 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.8946 7.5227 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5670 0.5800 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3104 -1.8785 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9295 0.1647 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7761 1.7669 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
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80 81 1 0 0 0 0
81 82 2 0 0 0 0
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65 30 1 0 0 0 0
64 41 1 0 0 0 0
64 45 1 0 0 0 0
63 56 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 6 0 0 0
7 91 1 0 0 0 0
10 92 1 6 0 0 0
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19100 1 6 0 0 0
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M CHG 1 64 1
M END
3D MOL for NP0013185 (Pyoverdin)
RDKit 3D
151154 0 0 0 0 0 0 0 0999 V2000
-11.6944 -2.2394 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 -2.1472 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -1.6416 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -2.6435 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -2.0901 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7095 -0.6288 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4179 -0.4268 0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.1190 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.0251 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 0.1013 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7146 0.0646 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 1.1359 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 2.4742 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 3.6701 2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.6532 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.6045 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1072 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -1.0046 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.7556 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 -2.8697 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -4.1967 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5524 -4.5753 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -5.3239 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5000 -2.1225 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.9264 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -1.3791 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -2.3560 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -1.3910 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -1.5284 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -1.9080 1.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 -2.1682 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6829 -2.5566 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.5518 -0.9045 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 -1.2541 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.0786 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.2544 2.2962 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.3343 1.3255 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 2.9062 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 7.1259 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3101 6.9778 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.9280 -0.8030 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 13 1 0
13 14 1 0
13 15 2 0
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16 99 1 0
19100 1 6
20101 1 0
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21103 1 0
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22105 1 0
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25108 1 0
27109 1 0
30110 1 1
31111 1 0
31112 1 0
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35115 1 1
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37118 1 0
38119 1 0
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80150 1 0
83151 1 0
M CHG 1 64 1
M END
3D SDF for NP0013185 (Pyoverdin)
Mrv1652307042106553D
151154 0 0 0 0 999 V2000
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12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3091 5.4042 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
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65 30 1 0 0 0 0
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63 56 1 0 0 0 0
1 84 1 0 0 0 0
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19100 1 6 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
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30110 1 1 0 0 0
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61135 1 0 0 0 0
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74146 1 0 0 0 0
75147 1 0 0 0 0
79148 1 0 0 0 0
80149 1 0 0 0 0
80150 1 0 0 0 0
83151 1 0 0 0 0
M CHG 1 64 1
M END
> <DATABASE_ID>
NP0013185
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[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@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])[C@]([H])(N([H])C(=O)[C@@]1([H])[N+]2=C3C([H])=C(O[H])C(O[H])=C([H])C3=C([H])C(N([H])C(=O)C([H])([H])C([H])([H])C(=O)O[H])=C2N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25-,26-,27-,28+,29-,31+,32-/m0/s1
> <INCHI_KEY>
NTMRGNGSPRGFGC-RAVWKCBISA-O
> <FORMULA>
C48H68N15O20
> <MOLECULAR_WEIGHT>
1175.156
> <EXACT_MASS>
1174.47595607
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
118.78127063943961
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[(1S)-1-[(6S)-6-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-15.920437858296088
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.573632388940488
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9531856376194945
> <JCHEM_PKA_STRONGEST_BASIC>
6.738289771898253
> <JCHEM_POLAR_SURFACE_AREA>
546.55
> <JCHEM_REFRACTIVITY>
281.5923000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[(1S)-1-[(4S)-4-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-(carboxymethylcarbamoyl)-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-3,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013185 (Pyoverdin)
RDKit 3D
151154 0 0 0 0 0 0 0 0999 V2000
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75147 1 0
79148 1 0
80149 1 0
80150 1 0
83151 1 0
M CHG 1 64 1
M END
PDB for NP0013185 (Pyoverdin)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 N UNK 0 -11.694 -2.239 -0.356 0.00 0.00 N+0 HETATM 2 C UNK 0 -10.437 -2.147 0.275 0.00 0.00 C+0 HETATM 3 O UNK 0 -10.316 -1.642 1.430 0.00 0.00 O+0 HETATM 4 C UNK 0 -9.233 -2.644 -0.393 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.977 -2.090 0.151 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.710 -0.629 -0.036 0.00 0.00 C+0 HETATM 7 N UNK 0 -6.418 -0.427 0.665 0.00 0.00 N+0 HETATM 8 C UNK 0 -5.245 -0.119 -0.031 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.374 -0.025 -1.320 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.885 0.101 0.481 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.715 0.065 1.948 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.459 1.136 2.724 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.962 2.474 2.366 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.616 3.670 2.856 0.00 0.00 N+0 HETATM 15 O UNK 0 -2.976 2.653 1.646 0.00 0.00 O+0 HETATM 16 N UNK 0 -2.895 -0.605 -0.273 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.637 -1.107 0.082 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.233 -1.005 1.273 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.707 -1.756 -0.858 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.120 -2.870 -1.712 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.486 -4.197 -1.381 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.493 -4.839 -0.584 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.552 -4.575 0.819 0.00 0.00 N+0 HETATM 24 O UNK 0 -1.701 -5.324 1.621 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.382 -3.647 1.461 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.260 -3.042 0.763 0.00 0.00 O+0 HETATM 27 N UNK 0 0.500 -2.123 -0.101 0.00 0.00 N+0 HETATM 28 C UNK 0 1.837 -1.926 -0.433 0.00 0.00 C+0 HETATM 29 O UNK 0 2.148 -1.379 -1.515 0.00 0.00 O+0 HETATM 30 C UNK 0 2.918 -2.356 0.484 0.00 0.00 C+0 HETATM 31 C UNK 0 2.793 -1.391 1.692 0.00 0.00 C+0 HETATM 32 C UNK 0 3.926 -1.528 2.646 0.00 0.00 C+0 HETATM 33 N UNK 0 5.129 -1.908 1.998 0.00 0.00 N+0 HETATM 34 C UNK 0 5.351 -2.168 0.781 0.00 0.00 C+0 HETATM 35 C UNK 0 6.683 -2.557 0.276 0.00 0.00 C+0 HETATM 36 C UNK 0 6.559 -3.813 -0.543 0.00 0.00 C+0 HETATM 37 O UNK 0 5.894 -3.458 -1.718 0.00 0.00 O+0 HETATM 38 N UNK 0 7.417 -1.559 -0.443 0.00 0.00 N+0 HETATM 39 C UNK 0 8.552 -0.905 0.113 0.00 0.00 C+0 HETATM 40 O UNK 0 8.858 -1.254 1.306 0.00 0.00 O+0 HETATM 41 C UNK 0 9.357 0.079 -0.526 0.00 0.00 C+0 HETATM 42 C UNK 0 8.836 0.824 -1.716 0.00 0.00 C+0 HETATM 43 C UNK 0 9.254 2.296 -1.524 0.00 0.00 C+0 HETATM 44 N UNK 0 10.384 2.381 -0.603 0.00 0.00 N+0 HETATM 45 C UNK 0 11.334 1.325 -0.468 0.00 0.00 C+0 HETATM 46 C UNK 0 12.699 1.557 -0.360 0.00 0.00 C+0 HETATM 47 N UNK 0 13.092 2.906 -0.294 0.00 0.00 N+0 HETATM 48 C UNK 0 14.423 3.309 -0.054 0.00 0.00 C+0 HETATM 49 O UNK 0 15.391 2.540 0.131 0.00 0.00 O+0 HETATM 50 C UNK 0 14.763 4.783 -0.004 0.00 0.00 C+0 HETATM 51 C UNK 0 16.207 4.978 0.382 0.00 0.00 C+0 HETATM 52 C UNK 0 16.523 6.422 0.425 0.00 0.00 C+0 HETATM 53 O UNK 0 16.083 7.126 1.363 0.00 0.00 O+0 HETATM 54 O UNK 0 17.310 6.978 -0.583 0.00 0.00 O+0 HETATM 55 C UNK 0 13.506 0.454 -0.329 0.00 0.00 C+0 HETATM 56 C UNK 0 12.928 -0.803 -0.407 0.00 0.00 C+0 HETATM 57 C UNK 0 13.780 -1.912 -0.404 0.00 0.00 C+0 HETATM 58 C UNK 0 13.287 -3.193 -0.506 0.00 0.00 C+0 HETATM 59 O UNK 0 14.107 -4.297 -0.505 0.00 0.00 O+0 HETATM 60 C UNK 0 11.912 -3.370 -0.616 0.00 0.00 C+0 HETATM 61 O UNK 0 11.389 -4.640 -0.719 0.00 0.00 O+0 HETATM 62 C UNK 0 11.050 -2.297 -0.620 0.00 0.00 C+0 HETATM 63 C UNK 0 11.559 -1.024 -0.514 0.00 0.00 C+0 HETATM 64 N UNK 0 10.779 0.071 -0.538 0.00 0.00 N+1 HETATM 65 N UNK 0 4.230 -2.093 -0.110 0.00 0.00 N+0 HETATM 66 C UNK 0 -8.729 0.323 0.343 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.644 0.912 1.458 0.00 0.00 O+0 HETATM 68 N UNK 0 -9.817 0.619 -0.503 0.00 0.00 N+0 HETATM 69 C UNK 0 -10.875 1.596 -0.133 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.547 2.860 -0.856 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.377 4.058 -0.743 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.766 4.058 -1.255 0.00 0.00 C+0 HETATM 73 N UNK 0 -13.309 5.404 -1.003 0.00 0.00 N+0 HETATM 74 O UNK 0 -13.196 6.403 -1.906 0.00 0.00 O+0 HETATM 75 C UNK 0 -13.976 5.680 0.221 0.00 0.00 C+0 HETATM 76 O UNK 0 -14.078 4.740 1.063 0.00 0.00 O+0 HETATM 77 C UNK 0 -12.173 1.055 -0.493 0.00 0.00 C+0 HETATM 78 O UNK 0 -12.288 0.513 -1.645 0.00 0.00 O+0 HETATM 79 N UNK 0 -13.351 1.055 0.314 0.00 0.00 N+0 HETATM 80 C UNK 0 -14.595 0.477 -0.130 0.00 0.00 C+0 HETATM 81 C UNK 0 -15.645 0.628 0.893 0.00 0.00 C+0 HETATM 82 O UNK 0 -15.480 1.190 1.990 0.00 0.00 O+0 HETATM 83 O UNK 0 -16.906 0.099 0.604 0.00 0.00 O+0 HETATM 84 H UNK 0 -11.779 -2.613 -1.317 0.00 0.00 H+0 HETATM 85 H UNK 0 -12.538 -1.927 0.168 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.209 -3.769 -0.231 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.246 -2.440 -1.494 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.131 -2.618 -0.398 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.816 -2.378 1.233 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.497 -0.485 -1.123 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.477 -0.565 1.675 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.656 1.214 0.164 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.628 0.233 2.254 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.944 -0.933 2.364 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.537 1.074 2.701 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.157 0.986 3.801 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.807 3.800 3.865 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.907 4.429 2.204 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.177 -0.772 -1.304 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.320 -0.946 -1.559 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.364 -2.933 -2.604 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.032 -2.427 -2.325 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.652 -4.718 -2.466 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.493 -4.838 -1.166 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.548 -4.677 -1.038 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.446 -5.996 -0.678 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.108 -6.220 1.732 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.291 -3.444 2.496 0.00 0.00 H+0 HETATM 109 H UNK 0 0.277 -2.602 0.825 0.00 0.00 H+0 HETATM 110 H UNK 0 2.828 -3.372 0.870 0.00 0.00 H+0 HETATM 111 H UNK 0 2.849 -0.356 1.234 0.00 0.00 H+0 HETATM 112 H UNK 0 1.787 -1.523 2.113 0.00 0.00 H+0 HETATM 113 H UNK 0 4.098 -0.502 3.098 0.00 0.00 H+0 HETATM 114 H UNK 0 3.664 -2.228 3.498 0.00 0.00 H+0 HETATM 115 H UNK 0 7.313 -2.892 1.186 0.00 0.00 H+0 HETATM 116 H UNK 0 7.538 -4.242 -0.811 0.00 0.00 H+0 HETATM 117 H UNK 0 5.898 -4.565 -0.050 0.00 0.00 H+0 HETATM 118 H UNK 0 6.575 -3.361 -2.424 0.00 0.00 H+0 HETATM 119 H UNK 0 7.134 -1.283 -1.400 0.00 0.00 H+0 HETATM 120 H UNK 0 9.170 0.954 0.297 0.00 0.00 H+0 HETATM 121 H UNK 0 7.739 0.808 -1.704 0.00 0.00 H+0 HETATM 122 H UNK 0 9.301 0.518 -2.670 0.00 0.00 H+0 HETATM 123 H UNK 0 9.622 2.726 -2.483 0.00 0.00 H+0 HETATM 124 H UNK 0 8.406 2.915 -1.183 0.00 0.00 H+0 HETATM 125 H UNK 0 10.509 3.228 -0.045 0.00 0.00 H+0 HETATM 126 H UNK 0 12.401 3.696 -0.431 0.00 0.00 H+0 HETATM 127 H UNK 0 14.051 5.327 0.612 0.00 0.00 H+0 HETATM 128 H UNK 0 14.679 5.175 -1.057 0.00 0.00 H+0 HETATM 129 H UNK 0 16.354 4.595 1.418 0.00 0.00 H+0 HETATM 130 H UNK 0 16.843 4.470 -0.368 0.00 0.00 H+0 HETATM 131 H UNK 0 16.895 7.523 -1.310 0.00 0.00 H+0 HETATM 132 H UNK 0 14.567 0.580 -0.246 0.00 0.00 H+0 HETATM 133 H UNK 0 14.859 -1.802 -0.319 0.00 0.00 H+0 HETATM 134 H UNK 0 13.713 -5.220 -0.590 0.00 0.00 H+0 HETATM 135 H UNK 0 10.394 -4.758 -0.786 0.00 0.00 H+0 HETATM 136 H UNK 0 9.991 -2.412 -0.739 0.00 0.00 H+0 HETATM 137 H UNK 0 4.310 -1.879 -1.094 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.930 0.165 -1.425 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.776 1.767 0.941 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.366 2.633 -1.963 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.489 3.172 -0.538 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.826 4.890 -1.296 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.337 4.457 0.327 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.436 3.294 -0.916 0.00 0.00 H+0 HETATM 145 H UNK 0 -12.768 3.982 -2.392 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.118 7.286 -1.484 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.389 6.642 0.457 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.306 1.486 1.254 0.00 0.00 H+0 HETATM 149 H UNK 0 -14.482 -0.606 -0.391 0.00 0.00 H+0 HETATM 150 H UNK 0 -14.902 1.017 -1.062 0.00 0.00 H+0 HETATM 151 H UNK 0 -17.389 0.343 -0.250 0.00 0.00 H+0 CONECT 1 2 84 85 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 66 90 CONECT 7 6 8 91 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 16 92 CONECT 11 10 12 93 94 CONECT 12 11 13 95 96 CONECT 13 12 14 15 CONECT 14 13 97 98 CONECT 15 13 CONECT 16 10 17 99 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 27 100 CONECT 20 19 21 101 102 CONECT 21 20 22 103 104 CONECT 22 21 23 105 106 CONECT 23 22 24 25 CONECT 24 23 107 CONECT 25 23 26 108 CONECT 26 25 CONECT 27 19 28 109 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 65 110 CONECT 31 30 32 111 112 CONECT 32 31 33 113 114 CONECT 33 32 34 CONECT 34 33 35 65 CONECT 35 34 36 38 115 CONECT 36 35 37 116 117 CONECT 37 36 118 CONECT 38 35 39 119 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 64 120 CONECT 42 41 43 121 122 CONECT 43 42 44 123 124 CONECT 44 43 45 125 CONECT 45 44 46 64 CONECT 46 45 47 55 CONECT 47 46 48 126 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 127 128 CONECT 51 50 52 129 130 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 131 CONECT 55 46 56 132 CONECT 56 55 57 63 CONECT 57 56 58 133 CONECT 58 57 59 60 CONECT 59 58 134 CONECT 60 58 61 62 CONECT 61 60 135 CONECT 62 60 63 136 CONECT 63 62 64 56 CONECT 64 63 41 45 CONECT 65 34 30 137 CONECT 66 6 67 68 CONECT 67 66 CONECT 68 66 69 138 CONECT 69 68 70 77 139 CONECT 70 69 71 140 141 CONECT 71 70 72 142 143 CONECT 72 71 73 144 145 CONECT 73 72 74 75 CONECT 74 73 146 CONECT 75 73 76 147 CONECT 76 75 CONECT 77 69 78 79 CONECT 78 77 CONECT 79 77 80 148 CONECT 80 79 81 149 150 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 151 CONECT 84 1 CONECT 85 1 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 7 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 14 CONECT 98 14 CONECT 99 16 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 24 CONECT 108 25 CONECT 109 27 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 32 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 44 CONECT 126 47 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 54 CONECT 132 55 CONECT 133 57 CONECT 134 59 CONECT 135 61 CONECT 136 62 CONECT 137 65 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 71 CONECT 143 71 CONECT 144 72 CONECT 145 72 CONECT 146 74 CONECT 147 75 CONECT 148 79 CONECT 149 80 CONECT 150 80 CONECT 151 83 MASTER 0 0 0 0 0 0 0 0 151 0 308 0 END SMILES for NP0013185 (Pyoverdin)[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[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@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])[C@]([H])(N([H])C(=O)[C@@]1([H])[N+]2=C3C([H])=C(O[H])C(O[H])=C([H])C3=C([H])C(N([H])C(=O)C([H])([H])C([H])([H])C(=O)O[H])=C2N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C([H])([H])C(=O)O[H] INCHI for NP0013185 (Pyoverdin)InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25-,26-,27-,28+,29-,31+,32-/m0/s1 3D Structure for NP0013185 (Pyoverdin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H68N15O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1175.1560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1174.47596 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-{[(1S)-1-[(6S)-6-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-{[(1S)-1-[(4S)-4-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-(carboxymethylcarbamoyl)-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-3,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | NC(=O)CCC(NC(=O)C(CCCN(O)C=O)NC(=O)C1CCN=C(N1)C(CO)NC(=O)[C@@H]1CCNC2=C(NC(=O)CCC(O)=O)C=C3C=C(O)C(O)=CC3=[N+]12)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C=O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25?,26?,27?,28?,29?,31?,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NTMRGNGSPRGFGC-RAVWKCBISA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA014047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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