Showing NP-Card for Lyngbyazothrin D (NP0008596)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:08:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyngbyazothrin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyngbyazothrin D is found in Lyngbya and Lyngbya sp. 36.91. Based on a literature review very few articles have been published on 3-[(3S,12S,19S,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-16-(4,5-dihydroxy-2-{[3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoyl]oxy}-7-methyloctyl)-31-ethylidene-11,14,15,18,27,30,33,36,39-nonahydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,24-trioxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0³,⁷.0¹⁹,²³]Tritetraconta-10,13,17,26,29,32,35,38-octaen-12-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008596 (Lyngbyazothrin D)
Mrv1652307012119573D
214219 0 0 0 0 999 V2000
7.9114 5.7990 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 4.5083 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 3.7321 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 2.4873 0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0153 1.2794 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0361 0.5470 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 0.9101 -0.8418 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4246 0.0839 -1.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3004 0.1196 -3.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2660 0.5370 -0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1053 -0.5455 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
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30139 1 0 0 0 0
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31141 1 0 0 0 0
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40148 1 0 0 0 0
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103210 1 0 0 0 0
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103212 1 0 0 0 0
104213 1 0 0 0 0
105214 1 0 0 0 0
M END
3D MOL for NP0008596 (Lyngbyazothrin D)
RDKit 3D
214219 0 0 0 0 0 0 0 0999 V2000
7.9114 5.7990 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008596 (Lyngbyazothrin D)
Mrv1652307012119573D
214219 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0008596
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H107N13O21/c1-9-40(5)60-68(101)80-51(38-87)65(98)76-47(10-2)64(97)82-61(41(6)88)69(102)78-49(27-24-43-17-12-11-13-18-43)71(104)85-31-14-19-52(85)66(99)79-50(35-46(36-57(92)56(91)33-39(3)4)107-73(106)55(83(8)42(7)89)34-44-22-25-45(90)26-23-44)62(95)70(103)77-48(28-29-58(74)93)63(96)75-37-59(94)84-30-16-21-54(84)72(105)86-32-15-20-53(86)67(100)81-60/h10-13,17-18,22-23,25-26,39-41,46,48-57,60-62,87-88,90-92,95H,9,14-16,19-21,24,27-38H2,1-8H3,(H2,74,93)(H,75,96)(H,76,98)(H,77,103)(H,78,102)(H,79,99)(H,80,101)(H,81,100)(H,82,97)/b47-10+/t40-,41+,46+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,60+,61-,62+/m0/s1
> <INCHI_KEY>
XCGGFKXEWPNQFS-CRPGRYFWSA-N
> <FORMULA>
C73H107N13O21
> <MOLECULAR_WEIGHT>
1502.729
> <EXACT_MASS>
1501.770447517
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
157.01831111384678
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5S)-1-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate
> <ALOGPS_LOGP>
0.88
> <JCHEM_LOGP>
-4.380667387666665
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.328733831733297
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497368223491204
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8604354913122565
> <JCHEM_POLAR_SURFACE_AREA>
504.81
> <JCHEM_REFRACTIVITY>
383.07260000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S)-1-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008596 (Lyngbyazothrin D)
RDKit 3D
214219 0 0 0 0 0 0 0 0999 V2000
7.9114 5.7990 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4608 4.5083 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5903 3.7321 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1886 2.4873 0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0153 1.2794 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0361 0.5470 0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9930 0.9101 -0.8418 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4246 0.0839 -1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 0.1196 -3.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5041 3.5256 0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0187 6.3480 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6851 11.0856 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7055 8.7932 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1100 4.3735 -1.6628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 4.6110 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 5.3285 -2.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 4.2129 -0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7619 5.2468 0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7190 5.4675 1.3459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 3.9941 -1.3673 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 4.1825 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9543 4.8051 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3556 6.4147 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7602 5.6654 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1015 6.4209 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8608 4.1822 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0254 2.4751 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1801 1.9309 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 0.6369 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1500 0.5237 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6510 1.2426 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0008596 (Lyngbyazothrin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.911 5.799 0.466 0.00 0.00 C+0 HETATM 2 C UNK 0 7.461 4.508 1.031 0.00 0.00 C+0 HETATM 3 C UNK 0 6.590 3.732 0.398 0.00 0.00 C+0 HETATM 4 N UNK 0 6.189 2.487 0.991 0.00 0.00 N+0 HETATM 5 C UNK 0 6.015 1.279 0.236 0.00 0.00 C+0 HETATM 6 O UNK 0 5.036 0.547 0.500 0.00 0.00 O+0 HETATM 7 C UNK 0 6.993 0.910 -0.842 0.00 0.00 C+0 HETATM 8 C UNK 0 6.425 0.084 -1.931 0.00 0.00 C+0 HETATM 9 O UNK 0 7.300 0.120 -3.015 0.00 0.00 O+0 HETATM 10 N UNK 0 8.266 0.537 -0.319 0.00 0.00 N+0 HETATM 11 C UNK 0 9.105 -0.546 -0.573 0.00 0.00 C+0 HETATM 12 O UNK 0 10.251 -0.349 -1.165 0.00 0.00 O+0 HETATM 13 C UNK 0 8.908 -1.987 -0.262 0.00 0.00 C+0 HETATM 14 C UNK 0 10.031 -2.506 0.619 0.00 0.00 C+0 HETATM 15 C UNK 0 11.393 -2.360 -0.014 0.00 0.00 C+0 HETATM 16 C UNK 0 9.971 -2.050 2.037 0.00 0.00 C+0 HETATM 17 C UNK 0 10.038 -0.557 2.230 0.00 0.00 C+0 HETATM 18 N UNK 0 7.617 -2.282 0.299 0.00 0.00 N+0 HETATM 19 C UNK 0 7.049 -3.483 0.672 0.00 0.00 C+0 HETATM 20 O UNK 0 6.546 -3.506 1.871 0.00 0.00 O+0 HETATM 21 C UNK 0 6.885 -4.766 -0.006 0.00 0.00 C+0 HETATM 22 C UNK 0 7.742 -5.004 -1.221 0.00 0.00 C+0 HETATM 23 C UNK 0 6.950 -4.419 -2.340 0.00 0.00 C+0 HETATM 24 C UNK 0 5.540 -4.188 -1.770 0.00 0.00 C+0 HETATM 25 N UNK 0 5.580 -4.998 -0.577 0.00 0.00 N+0 HETATM 26 C UNK 0 4.633 -5.864 -0.021 0.00 0.00 C+0 HETATM 27 O UNK 0 3.876 -6.590 -0.780 0.00 0.00 O+0 HETATM 28 C UNK 0 4.367 -6.069 1.427 0.00 0.00 C+0 HETATM 29 C UNK 0 5.436 -6.931 2.072 0.00 0.00 C+0 HETATM 30 C UNK 0 4.622 -7.955 2.862 0.00 0.00 C+0 HETATM 31 C UNK 0 3.467 -8.160 1.884 0.00 0.00 C+0 HETATM 32 N UNK 0 3.099 -6.742 1.675 0.00 0.00 N+0 HETATM 33 C UNK 0 1.842 -6.117 1.691 0.00 0.00 C+0 HETATM 34 O UNK 0 0.938 -6.701 2.383 0.00 0.00 O+0 HETATM 35 C UNK 0 1.456 -4.867 1.001 0.00 0.00 C+0 HETATM 36 N UNK 0 0.735 -5.220 -0.229 0.00 0.00 N+0 HETATM 37 C UNK 0 0.014 -4.300 -0.991 0.00 0.00 C+0 HETATM 38 O UNK 0 0.242 -4.242 -2.262 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.007 -3.355 -0.507 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.384 -3.774 -0.859 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.894 -5.056 -0.362 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.309 -6.301 -0.831 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.595 -7.504 -0.036 0.00 0.00 N+0 HETATM 44 O UNK 0 -1.604 -6.488 -1.813 0.00 0.00 O+0 HETATM 45 N UNK 0 -0.715 -2.013 -1.051 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.805 -0.782 -0.431 0.00 0.00 C+0 HETATM 47 O UNK 0 0.247 -0.039 -0.441 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.990 -0.192 0.258 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.506 -1.005 1.247 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.117 0.070 -0.834 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.355 -0.027 -0.096 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.737 0.053 -0.540 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.311 1.162 -1.276 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.929 1.483 -2.663 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.668 2.838 -2.821 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.580 0.765 -3.798 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.308 1.712 -4.940 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.324 -0.521 -4.375 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.399 -1.838 -3.751 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.676 -2.265 -3.115 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.200 -2.373 -3.050 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.486 0.123 0.758 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.226 -0.916 1.212 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.260 -1.961 0.516 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.010 -0.918 2.472 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.494 -1.000 2.105 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.857 -2.205 1.354 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.880 -2.173 -0.024 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.219 -3.336 -0.684 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.532 -4.512 -0.032 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.863 -5.647 -0.758 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.507 -4.531 1.330 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.174 -3.391 2.019 0.00 0.00 C+0 HETATM 74 N UNK 0 -7.866 0.274 3.253 0.00 0.00 N+0 HETATM 75 C UNK 0 -8.106 1.600 2.719 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.473 0.163 4.603 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.325 1.394 5.437 0.00 0.00 C+0 HETATM 78 O UNK 0 -7.228 -0.927 5.189 0.00 0.00 O+0 HETATM 79 N UNK 0 -2.740 1.296 -1.487 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.901 2.630 -1.107 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.074 3.450 -2.089 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.901 3.189 0.188 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.863 4.403 0.348 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.557 4.711 1.801 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.242 4.048 2.125 0.00 0.00 C+0 HETATM 86 N UNK 0 -1.720 3.826 0.740 0.00 0.00 N+0 HETATM 87 C UNK 0 -0.490 4.096 0.149 0.00 0.00 C+0 HETATM 88 O UNK 0 0.504 3.526 0.758 0.00 0.00 O+0 HETATM 89 C UNK 0 -0.072 4.881 -1.012 0.00 0.00 C+0 HETATM 90 C UNK 0 0.019 6.348 -0.640 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.277 6.916 -0.174 0.00 0.00 C+0 HETATM 92 C UNK 0 -1.067 8.365 0.154 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.237 9.301 -0.834 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.043 10.663 -0.554 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.685 11.086 0.693 0.00 0.00 C+0 HETATM 96 C UNK 0 -0.515 10.145 1.686 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.706 8.793 1.414 0.00 0.00 C+0 HETATM 98 N UNK 0 1.110 4.373 -1.663 0.00 0.00 N+0 HETATM 99 C UNK 0 2.465 4.611 -1.572 0.00 0.00 C+0 HETATM 100 O UNK 0 3.011 5.329 -2.531 0.00 0.00 O+0 HETATM 101 C UNK 0 3.512 4.213 -0.586 0.00 0.00 C+0 HETATM 102 C UNK 0 3.762 5.247 0.487 0.00 0.00 C+0 HETATM 103 C UNK 0 4.246 6.561 -0.131 0.00 0.00 C+0 HETATM 104 O UNK 0 2.719 5.468 1.346 0.00 0.00 O+0 HETATM 105 N UNK 0 4.758 3.994 -1.367 0.00 0.00 N+0 HETATM 106 C UNK 0 6.071 4.183 -0.886 0.00 0.00 C+0 HETATM 107 O UNK 0 6.954 4.805 -1.600 0.00 0.00 O+0 HETATM 108 H UNK 0 8.356 6.415 1.302 0.00 0.00 H+0 HETATM 109 H UNK 0 8.760 5.665 -0.240 0.00 0.00 H+0 HETATM 110 H UNK 0 7.101 6.421 0.060 0.00 0.00 H+0 HETATM 111 H UNK 0 7.861 4.182 2.013 0.00 0.00 H+0 HETATM 112 H UNK 0 6.025 2.475 2.016 0.00 0.00 H+0 HETATM 113 H UNK 0 7.180 1.931 -1.336 0.00 0.00 H+0 HETATM 114 H UNK 0 5.508 0.637 -2.307 0.00 0.00 H+0 HETATM 115 H UNK 0 6.064 -0.909 -1.681 0.00 0.00 H+0 HETATM 116 H UNK 0 8.150 0.524 -2.756 0.00 0.00 H+0 HETATM 117 H UNK 0 8.651 1.243 0.395 0.00 0.00 H+0 HETATM 118 H UNK 0 9.081 -2.473 -1.263 0.00 0.00 H+0 HETATM 119 H UNK 0 9.852 -3.625 0.640 0.00 0.00 H+0 HETATM 120 H UNK 0 11.385 -2.430 -1.098 0.00 0.00 H+0 HETATM 121 H UNK 0 12.046 -3.202 0.357 0.00 0.00 H+0 HETATM 122 H UNK 0 11.864 -1.451 0.397 0.00 0.00 H+0 HETATM 123 H UNK 0 10.861 -2.458 2.602 0.00 0.00 H+0 HETATM 124 H UNK 0 9.084 -2.488 2.585 0.00 0.00 H+0 HETATM 125 H UNK 0 9.013 -0.107 2.337 0.00 0.00 H+0 HETATM 126 H UNK 0 10.520 -0.298 3.225 0.00 0.00 H+0 HETATM 127 H UNK 0 10.668 -0.047 1.492 0.00 0.00 H+0 HETATM 128 H UNK 0 7.009 -1.410 0.455 0.00 0.00 H+0 HETATM 129 H UNK 0 7.183 -5.587 0.711 0.00 0.00 H+0 HETATM 130 H UNK 0 8.783 -4.779 -1.146 0.00 0.00 H+0 HETATM 131 H UNK 0 7.702 -6.133 -1.397 0.00 0.00 H+0 HETATM 132 H UNK 0 7.339 -3.411 -2.577 0.00 0.00 H+0 HETATM 133 H UNK 0 6.883 -5.084 -3.229 0.00 0.00 H+0 HETATM 134 H UNK 0 4.777 -4.549 -2.505 0.00 0.00 H+0 HETATM 135 H UNK 0 5.313 -3.142 -1.593 0.00 0.00 H+0 HETATM 136 H UNK 0 4.328 -5.094 1.938 0.00 0.00 H+0 HETATM 137 H UNK 0 6.059 -6.403 2.793 0.00 0.00 H+0 HETATM 138 H UNK 0 5.995 -7.546 1.324 0.00 0.00 H+0 HETATM 139 H UNK 0 4.279 -7.529 3.807 0.00 0.00 H+0 HETATM 140 H UNK 0 5.223 -8.896 2.977 0.00 0.00 H+0 HETATM 141 H UNK 0 3.890 -8.608 0.976 0.00 0.00 H+0 HETATM 142 H UNK 0 2.667 -8.733 2.362 0.00 0.00 H+0 HETATM 143 H UNK 0 0.711 -4.338 1.651 0.00 0.00 H+0 HETATM 144 H UNK 0 2.329 -4.211 0.796 0.00 0.00 H+0 HETATM 145 H UNK 0 0.770 -6.231 -0.559 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.914 -3.360 0.606 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.142 -2.989 -0.554 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.522 -3.761 -2.005 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.028 -5.137 -0.486 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.790 -5.052 0.778 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.363 -7.473 0.968 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.014 -8.323 -0.510 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.391 -2.060 -2.066 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.796 0.786 0.661 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.717 -0.557 2.091 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.944 -0.823 -1.473 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.242 0.467 0.970 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.305 -1.128 0.343 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.050 -0.953 -0.917 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.330 2.126 -0.635 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.470 1.033 -1.357 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.927 1.737 -2.891 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.041 3.388 -2.290 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.693 1.001 -3.691 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.712 2.569 -4.667 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.919 -0.551 -5.387 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.251 -0.507 -4.865 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.414 -2.567 -4.723 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.550 -2.232 -3.805 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.563 -3.362 -2.861 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.890 -1.772 -2.150 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.598 -1.508 -2.710 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.551 -2.915 -2.155 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.564 -3.060 -3.663 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.780 -1.795 3.106 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.108 -0.940 3.021 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.785 -0.077 1.515 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.644 -1.258 -0.584 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.229 -3.281 -1.772 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.114 -6.287 -1.030 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.749 -5.451 1.869 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.163 -3.434 3.110 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.961 2.102 3.216 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.219 2.260 2.815 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.383 1.486 1.652 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.493 1.336 6.149 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.250 1.542 6.077 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.193 2.311 4.842 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.251 1.101 -2.442 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.332 2.504 0.991 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.887 3.985 0.237 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.604 5.188 -0.351 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.372 4.303 2.468 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.518 5.815 1.920 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.463 3.025 2.542 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.586 4.577 2.777 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.907 4.912 -1.793 0.00 0.00 H+0 HETATM 198 H UNK 0 0.858 6.592 0.006 0.00 0.00 H+0 HETATM 199 H UNK 0 0.216 6.861 -1.647 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.527 6.449 0.789 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.050 6.849 -0.953 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.521 9.082 -1.851 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.169 11.410 -1.315 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.533 12.138 0.912 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.231 10.503 2.667 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.557 8.108 2.234 0.00 0.00 H+0 HETATM 207 H UNK 0 0.828 3.640 -2.424 0.00 0.00 H+0 HETATM 208 H UNK 0 3.343 3.262 -0.083 0.00 0.00 H+0 HETATM 209 H UNK 0 4.600 4.880 1.106 0.00 0.00 H+0 HETATM 210 H UNK 0 3.333 7.177 -0.296 0.00 0.00 H+0 HETATM 211 H UNK 0 4.870 7.060 0.607 0.00 0.00 H+0 HETATM 212 H UNK 0 4.780 6.324 -1.041 0.00 0.00 H+0 HETATM 213 H UNK 0 2.624 6.439 1.601 0.00 0.00 H+0 HETATM 214 H UNK 0 4.652 3.675 -2.356 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 3 111 CONECT 3 2 4 106 CONECT 4 3 5 112 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 113 CONECT 8 7 9 114 115 CONECT 9 8 116 CONECT 10 7 11 117 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 18 118 CONECT 14 13 15 16 119 CONECT 15 14 120 121 122 CONECT 16 14 17 123 124 CONECT 17 16 125 126 127 CONECT 18 13 19 128 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 129 CONECT 22 21 23 130 131 CONECT 23 22 24 132 133 CONECT 24 23 25 134 135 CONECT 25 24 26 21 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 32 136 CONECT 29 28 30 137 138 CONECT 30 29 31 139 140 CONECT 31 30 32 141 142 CONECT 32 31 33 28 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 143 144 CONECT 36 35 37 145 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 45 146 CONECT 40 39 41 147 148 CONECT 41 40 42 149 150 CONECT 42 41 43 44 CONECT 43 42 151 152 CONECT 44 42 CONECT 45 39 46 153 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 154 CONECT 49 48 155 CONECT 50 48 51 79 156 CONECT 51 50 52 157 158 CONECT 52 51 53 62 159 CONECT 53 52 54 160 161 CONECT 54 53 55 56 162 CONECT 55 54 163 CONECT 56 54 57 58 164 CONECT 57 56 165 CONECT 58 56 59 166 167 CONECT 59 58 60 61 168 CONECT 60 59 169 170 171 CONECT 61 59 172 173 174 CONECT 62 52 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 74 175 CONECT 66 65 67 176 177 CONECT 67 66 68 73 CONECT 68 67 69 178 CONECT 69 68 70 179 CONECT 70 69 71 72 CONECT 71 70 180 CONECT 72 70 73 181 CONECT 73 72 67 182 CONECT 74 65 75 76 CONECT 75 74 183 184 185 CONECT 76 74 77 78 CONECT 77 76 186 187 188 CONECT 78 76 CONECT 79 50 80 189 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 190 CONECT 83 82 84 191 192 CONECT 84 83 85 193 194 CONECT 85 84 86 195 196 CONECT 86 85 87 82 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 98 197 CONECT 90 89 91 198 199 CONECT 91 90 92 200 201 CONECT 92 91 93 97 CONECT 93 92 94 202 CONECT 94 93 95 203 CONECT 95 94 96 204 CONECT 96 95 97 205 CONECT 97 96 92 206 CONECT 98 89 99 207 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 105 208 CONECT 102 101 103 104 209 CONECT 103 102 210 211 212 CONECT 104 102 213 CONECT 105 101 106 214 CONECT 106 105 107 3 CONECT 107 106 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 2 CONECT 112 4 CONECT 113 7 CONECT 114 8 CONECT 115 8 CONECT 116 9 CONECT 117 10 CONECT 118 13 CONECT 119 14 CONECT 120 15 CONECT 121 15 CONECT 122 15 CONECT 123 16 CONECT 124 16 CONECT 125 17 CONECT 126 17 CONECT 127 17 CONECT 128 18 CONECT 129 21 CONECT 130 22 CONECT 131 22 CONECT 132 23 CONECT 133 23 CONECT 134 24 CONECT 135 24 CONECT 136 28 CONECT 137 29 CONECT 138 29 CONECT 139 30 CONECT 140 30 CONECT 141 31 CONECT 142 31 CONECT 143 35 CONECT 144 35 CONECT 145 36 CONECT 146 39 CONECT 147 40 CONECT 148 40 CONECT 149 41 CONECT 150 41 CONECT 151 43 CONECT 152 43 CONECT 153 45 CONECT 154 48 CONECT 155 49 CONECT 156 50 CONECT 157 51 CONECT 158 51 CONECT 159 52 CONECT 160 53 CONECT 161 53 CONECT 162 54 CONECT 163 55 CONECT 164 56 CONECT 165 57 CONECT 166 58 CONECT 167 58 CONECT 168 59 CONECT 169 60 CONECT 170 60 CONECT 171 60 CONECT 172 61 CONECT 173 61 CONECT 174 61 CONECT 175 65 CONECT 176 66 CONECT 177 66 CONECT 178 68 CONECT 179 69 CONECT 180 71 CONECT 181 72 CONECT 182 73 CONECT 183 75 CONECT 184 75 CONECT 185 75 CONECT 186 77 CONECT 187 77 CONECT 188 77 CONECT 189 79 CONECT 190 82 CONECT 191 83 CONECT 192 83 CONECT 193 84 CONECT 194 84 CONECT 195 85 CONECT 196 85 CONECT 197 89 CONECT 198 90 CONECT 199 90 CONECT 200 91 CONECT 201 91 CONECT 202 93 CONECT 203 94 CONECT 204 95 CONECT 205 96 CONECT 206 97 CONECT 207 98 CONECT 208 101 CONECT 209 102 CONECT 210 103 CONECT 211 103 CONECT 212 103 CONECT 213 104 CONECT 214 105 MASTER 0 0 0 0 0 0 0 0 214 0 438 0 END SMILES for NP0008596 (Lyngbyazothrin D)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N(C(=O)C([H])([H])[H])C([H])([H])[H])C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0008596 (Lyngbyazothrin D)InChI=1S/C73H107N13O21/c1-9-40(5)60-68(101)80-51(38-87)65(98)76-47(10-2)64(97)82-61(41(6)88)69(102)78-49(27-24-43-17-12-11-13-18-43)71(104)85-31-14-19-52(85)66(99)79-50(35-46(36-57(92)56(91)33-39(3)4)107-73(106)55(83(8)42(7)89)34-44-22-25-45(90)26-23-44)62(95)70(103)77-48(28-29-58(74)93)63(96)75-37-59(94)84-30-16-21-54(84)72(105)86-32-15-20-53(86)67(100)81-60/h10-13,17-18,22-23,25-26,39-41,46,48-57,60-62,87-88,90-92,95H,9,14-16,19-21,24,27-38H2,1-8H3,(H2,74,93)(H,75,96)(H,76,98)(H,77,103)(H,78,102)(H,79,99)(H,80,101)(H,81,100)(H,82,97)/b47-10+/t40-,41+,46+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57-,60+,61-,62+/m0/s1 3D Structure for NP0008596 (Lyngbyazothrin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H107N13O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1502.7290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1501.77045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S,5S)-1-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S,5S)-1-[(3S,12S,15R,16R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-12-(2-carbamoylethyl)-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-4,5-dihydroxy-7-methyloctan-2-yl (2S)-3-(4-hydroxyphenyl)-2-(N-methylacetamido)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(O)C(CC(CC(O)C(O)CC(C)C)OC(=O)C(CC2=CC=C(O)C=C2)N(C)C(C)=O)NC(=O)[C@@H]2CCCN2C(=O)C(CCC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CO)NC1=O)=C/C)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H107N13O21/c1-9-40(5)60-68(101)80-51(38-87)65(98)76-47(10-2)64(97)82-61(41(6)88)69(102)78-49(27-24-43-17-12-11-13-18-43)71(104)85-31-14-19-52(85)66(99)79-50(35-46(36-57(92)56(91)33-39(3)4)107-73(106)55(83(8)42(7)89)34-44-22-25-45(90)26-23-44)62(95)70(103)77-48(28-29-58(74)93)63(96)75-37-59(94)84-30-16-21-54(84)72(105)86-32-15-20-53(86)67(100)81-60/h10-13,17-18,22-23,25-26,39-41,46,48-57,60-62,87-88,90-92,95H,9,14-16,19-21,24,27-38H2,1-8H3,(H2,74,93)(H,75,96)(H,76,98)(H,77,103)(H,78,102)(H,79,99)(H,80,101)(H,81,100)(H,82,97)/b47-10+/t40-,41+,46?,48-,49?,50?,51-,52-,53-,54-,55?,56?,57?,60+,61-,62?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XCGGFKXEWPNQFS-CRPGRYFWSA-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 | NPA005435 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB 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 | 44254511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
