Showing NP-Card for WAP-8294A2 (NP0023897)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:55:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023897 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | WAP-8294A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | WAP-8294A2 is found in Lysobacter enzymogenes, Lysobacter sp. and Lysobacter sp.WAP-8294(FERM BP-4990). WAP-8294A2 was first documented in 1998 (PMID: 9917006). Based on a literature review very few articles have been published on 3-[6,18-bis(3-aminopropyl)-24-benzyl-8,11,14,17,20,23,29,32,35,38-decahydroxy-33-[hydroxy(C-hydroxycarbonimidoyl)methyl]-12-[(C-hydroxycarbonimidoyl)methyl]-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,26-trioxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetraconta-7,10,13,16,19,22,28,31,34,37-decaen-15-yl]propanoic acid (PMID: 34204563) (PMID: 32828420) (PMID: 32588501) (PMID: 31520522) (PMID: 29125739) (PMID: 29019678). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023897 (WAP-8294A2)
Mrv1652307042108213D
222225 0 0 0 0 999 V2000
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M END
3D MOL for NP0023897 (WAP-8294A2)
RDKit 3D
222225 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0023897 (WAP-8294A2)
Mrv1652307042108213D
222225 0 0 0 0 999 V2000
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17133 1 0 0 0 0
18134 1 6 0 0 0
19135 1 1 0 0 0
20136 1 0 0 0 0
22137 1 0 0 0 0
22138 1 0 0 0 0
26139 1 0 0 0 0
27140 1 1 0 0 0
28141 1 0 0 0 0
28142 1 0 0 0 0
29143 1 0 0 0 0
32144 1 0 0 0 0
33145 1 0 0 0 0
33146 1 0 0 0 0
37147 1 0 0 0 0
37148 1 0 0 0 0
37149 1 0 0 0 0
38150 1 1 0 0 0
39151 1 0 0 0 0
39152 1 0 0 0 0
41153 1 0 0 0 0
42154 1 0 0 0 0
43155 1 0 0 0 0
44156 1 0 0 0 0
45157 1 0 0 0 0
48158 1 0 0 0 0
49159 1 6 0 0 0
50160 1 0 0 0 0
50161 1 0 0 0 0
51162 1 6 0 0 0
52163 1 0 0 0 0
52164 1 0 0 0 0
52165 1 0 0 0 0
53166 1 0 0 0 0
53167 1 0 0 0 0
53168 1 0 0 0 0
56169 1 0 0 0 0
57170 1 1 0 0 0
58171 1 0 0 0 0
58172 1 0 0 0 0
59173 1 0 0 0 0
59174 1 0 0 0 0
60175 1 0 0 0 0
60176 1 0 0 0 0
61177 1 0 0 0 0
61178 1 0 0 0 0
64179 1 0 0 0 0
65180 1 1 0 0 0
66181 1 0 0 0 0
66182 1 0 0 0 0
67183 1 0 0 0 0
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70185 1 0 0 0 0
73186 1 0 0 0 0
74187 1 6 0 0 0
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75189 1 0 0 0 0
77190 1 0 0 0 0
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81192 1 0 0 0 0
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89199 1 0 0 0 0
90200 1 0 0 0 0
91201 1 0 0 0 0
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96203 1 6 0 0 0
97204 1 0 0 0 0
97205 1 0 0 0 0
98206 1 0 0 0 0
98207 1 0 0 0 0
99208 1 0 0 0 0
99209 1 0 0 0 0
100210 1 0 0 0 0
100211 1 0 0 0 0
104212 1 0 0 0 0
104213 1 0 0 0 0
104214 1 0 0 0 0
105215 1 1 0 0 0
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107217 1 0 0 0 0
107218 1 0 0 0 0
107219 1 0 0 0 0
108220 1 0 0 0 0
108221 1 0 0 0 0
108222 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023897
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([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])([H])[C@@]([H])(OC(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H111N17O21/c1-38(2)17-14-20-43-32-56(94)80-53(37-92)69(106)88-59(61(98)62(77)99)71(108)87-52(36-91)63(100)79-35-57(95)89(7)54(30-41-18-10-9-11-19-41)70(107)86-49(29-39(3)4)66(103)81-46(23-15-27-74)64(101)82-47(25-26-58(96)97)65(102)85-51(33-55(76)93)68(105)84-50(31-42-34-78-45-22-13-12-21-44(42)45)67(104)83-48(24-16-28-75)72(109)90(8)60(40(5)6)73(110)111-43/h9-13,18-19,21-22,34,38-40,43,46-54,59-61,78,91-92,98H,14-17,20,23-33,35-37,74-75H2,1-8H3,(H2,76,93)(H2,77,99)(H,79,100)(H,80,94)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,102)(H,86,107)(H,87,108)(H,88,106)(H,96,97)/t43-,46+,47-,48-,49-,50-,51-,52+,53+,54+,59-,60+,61-/m0/s1
> <INCHI_KEY>
LEKBQPKGXGFBAN-UHFFFAOYSA-N
> <FORMULA>
C73H111N17O21
> <MOLECULAR_WEIGHT>
1562.789
> <EXACT_MASS>
1561.814043662
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
164.3999270509113
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,12S,15S,18R,21S,24R,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid
> <ALOGPS_LOGP>
-1.80
> <JCHEM_LOGP>
-8.450441196761115
> <ALOGPS_LOGS>
-4.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.135867729507053
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485334358618329
> <JCHEM_PKA_STRONGEST_BASIC>
9.884800148539385
> <JCHEM_POLAR_SURFACE_AREA>
609.92
> <JCHEM_REFRACTIVITY>
395.0631
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,12S,15S,18R,21S,24R,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-3-isopropyl-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023897 (WAP-8294A2)
RDKit 3D
222225 0 0 0 0 0 0 0 0999 V2000
-8.3591 6.4592 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3263 5.3118 1.9035 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2341 7.9462 0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3014 6.8967 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4667 5.4619 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 4.3058 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0332 -6.7389 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 -5.8020 -0.2496 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023897 (WAP-8294A2)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 -8.359 6.459 2.075 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.326 5.312 1.904 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.896 4.221 2.862 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.222 4.851 0.463 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.792 4.391 0.185 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.644 3.937 -1.244 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.208 3.473 -1.526 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.317 4.683 -1.249 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.458 4.424 -0.085 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.904 3.571 0.763 0.00 0.00 O+0 HETATM 11 N UNK 0 -3.208 4.997 0.210 0.00 0.00 N+0 HETATM 12 C UNK 0 -2.847 6.395 0.229 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.991 7.331 -0.101 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.024 7.187 0.816 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.756 6.699 -0.723 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.750 5.899 -1.738 0.00 0.00 O+0 HETATM 17 N UNK 0 -0.781 7.681 -0.678 0.00 0.00 N+0 HETATM 18 C UNK 0 0.234 7.946 0.318 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.328 8.066 1.734 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.272 9.062 1.766 0.00 0.00 O+0 HETATM 21 C UNK 0 0.828 8.607 2.563 0.00 0.00 C+0 HETATM 22 N UNK 0 0.789 9.866 3.177 0.00 0.00 N+0 HETATM 23 O UNK 0 1.880 7.903 2.715 0.00 0.00 O+0 HETATM 24 C UNK 0 1.301 6.897 0.302 0.00 0.00 C+0 HETATM 25 O UNK 0 0.947 5.820 0.907 0.00 0.00 O+0 HETATM 26 N UNK 0 2.573 6.977 -0.280 0.00 0.00 N+0 HETATM 27 C UNK 0 3.650 7.872 -0.039 0.00 0.00 C+0 HETATM 28 C UNK 0 3.333 9.338 -0.142 0.00 0.00 C+0 HETATM 29 O UNK 0 2.844 9.699 -1.395 0.00 0.00 O+0 HETATM 30 C UNK 0 4.748 7.615 -1.011 0.00 0.00 C+0 HETATM 31 O UNK 0 4.777 8.289 -2.084 0.00 0.00 O+0 HETATM 32 N UNK 0 5.760 6.649 -0.787 0.00 0.00 N+0 HETATM 33 C UNK 0 5.467 5.462 0.027 0.00 0.00 C+0 HETATM 34 C UNK 0 5.433 4.306 -0.916 0.00 0.00 C+0 HETATM 35 O UNK 0 4.571 4.303 -1.854 0.00 0.00 O+0 HETATM 36 N UNK 0 6.298 3.184 -0.857 0.00 0.00 N+0 HETATM 37 C UNK 0 6.624 2.567 -2.153 0.00 0.00 C+0 HETATM 38 C UNK 0 6.847 2.652 0.379 0.00 0.00 C+0 HETATM 39 C UNK 0 8.352 2.658 0.393 0.00 0.00 C+0 HETATM 40 C UNK 0 8.857 4.072 0.241 0.00 0.00 C+0 HETATM 41 C UNK 0 9.033 4.863 1.353 0.00 0.00 C+0 HETATM 42 C UNK 0 9.506 6.176 1.239 0.00 0.00 C+0 HETATM 43 C UNK 0 9.801 6.684 -0.006 0.00 0.00 C+0 HETATM 44 C UNK 0 9.632 5.912 -1.122 0.00 0.00 C+0 HETATM 45 C UNK 0 9.164 4.622 -0.979 0.00 0.00 C+0 HETATM 46 C UNK 0 6.208 1.416 0.846 0.00 0.00 C+0 HETATM 47 O UNK 0 5.015 1.609 1.340 0.00 0.00 O+0 HETATM 48 N UNK 0 6.668 0.093 0.844 0.00 0.00 N+0 HETATM 49 C UNK 0 7.134 -0.690 -0.261 0.00 0.00 C+0 HETATM 50 C UNK 0 8.082 -1.783 -0.002 0.00 0.00 C+0 HETATM 51 C UNK 0 9.389 -1.403 0.618 0.00 0.00 C+0 HETATM 52 C UNK 0 10.272 -2.685 0.750 0.00 0.00 C+0 HETATM 53 C UNK 0 9.192 -0.870 2.034 0.00 0.00 C+0 HETATM 54 C UNK 0 5.961 -1.147 -1.105 0.00 0.00 C+0 HETATM 55 O UNK 0 4.958 -0.348 -1.027 0.00 0.00 O+0 HETATM 56 N UNK 0 5.864 -2.266 -1.903 0.00 0.00 N+0 HETATM 57 C UNK 0 5.804 -3.679 -1.541 0.00 0.00 C+0 HETATM 58 C UNK 0 6.721 -4.390 -2.531 0.00 0.00 C+0 HETATM 59 C UNK 0 6.766 -5.894 -2.245 0.00 0.00 C+0 HETATM 60 C UNK 0 7.322 -6.153 -0.858 0.00 0.00 C+0 HETATM 61 N UNK 0 8.695 -5.612 -0.786 0.00 0.00 N+0 HETATM 62 C UNK 0 4.382 -4.136 -1.770 0.00 0.00 C+0 HETATM 63 O UNK 0 4.074 -4.156 -3.020 0.00 0.00 O+0 HETATM 64 N UNK 0 3.425 -4.510 -0.857 0.00 0.00 N+0 HETATM 65 C UNK 0 3.377 -5.640 0.049 0.00 0.00 C+0 HETATM 66 C UNK 0 3.219 -5.191 1.492 0.00 0.00 C+0 HETATM 67 C UNK 0 3.138 -6.294 2.481 0.00 0.00 C+0 HETATM 68 C UNK 0 4.275 -7.189 2.594 0.00 0.00 C+0 HETATM 69 O UNK 0 5.317 -7.071 1.925 0.00 0.00 O+0 HETATM 70 O UNK 0 4.198 -8.241 3.500 0.00 0.00 O+0 HETATM 71 C UNK 0 2.385 -6.665 -0.351 0.00 0.00 C+0 HETATM 72 O UNK 0 2.886 -7.625 -1.079 0.00 0.00 O+0 HETATM 73 N UNK 0 1.033 -6.739 -0.061 0.00 0.00 N+0 HETATM 74 C UNK 0 -0.051 -5.802 -0.250 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.844 -6.293 -1.427 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.099 -6.346 -2.686 0.00 0.00 C+0 HETATM 77 N UNK 0 -0.656 -6.881 -3.898 0.00 0.00 N+0 HETATM 78 O UNK 0 1.078 -5.926 -2.792 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.837 -5.713 1.005 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.096 -5.389 2.018 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.170 -5.911 1.277 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.380 -5.185 0.944 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.145 -5.082 2.285 0.00 0.00 C+0 HETATM 84 C UNK 0 -4.392 -6.425 2.800 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.770 -7.073 3.870 0.00 0.00 C+0 HETATM 86 N UNK 0 -4.281 -8.285 4.052 0.00 0.00 N+0 HETATM 87 C UNK 0 -5.240 -8.466 3.119 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.093 -9.501 2.822 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.003 -9.443 1.797 0.00 0.00 C+0 HETATM 90 C UNK 0 -7.075 -8.287 1.013 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.227 -7.239 1.296 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.312 -7.328 2.347 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.120 -3.819 0.425 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.887 -3.622 0.081 0.00 0.00 O+0 HETATM 95 N UNK 0 -3.962 -2.743 0.256 0.00 0.00 N+0 HETATM 96 C UNK 0 -5.148 -2.508 -0.527 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.759 -3.664 -1.224 0.00 0.00 C+0 HETATM 98 C UNK 0 -4.822 -4.287 -2.224 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.461 -5.444 -2.958 0.00 0.00 C+0 HETATM 100 N UNK 0 -5.883 -6.520 -2.101 0.00 0.00 N+0 HETATM 101 C UNK 0 -6.161 -1.792 0.286 0.00 0.00 C+0 HETATM 102 O UNK 0 -6.037 -2.009 1.560 0.00 0.00 O+0 HETATM 103 N UNK 0 -7.194 -0.949 -0.093 0.00 0.00 N+0 HETATM 104 C UNK 0 -8.527 -1.246 0.482 0.00 0.00 C+0 HETATM 105 C UNK 0 -7.118 0.219 -0.982 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.270 -0.226 -2.389 0.00 0.00 C+0 HETATM 107 C UNK 0 -8.640 -0.928 -2.577 0.00 0.00 C+0 HETATM 108 C UNK 0 -7.210 0.838 -3.438 0.00 0.00 C+0 HETATM 109 C UNK 0 -6.011 1.109 -0.652 0.00 0.00 C+0 HETATM 110 O UNK 0 -4.968 0.486 -0.163 0.00 0.00 O+0 HETATM 111 O UNK 0 -5.841 2.436 -0.745 0.00 0.00 O+0 HETATM 112 H UNK 0 -8.858 7.230 2.702 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.112 6.942 1.103 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.395 6.120 2.508 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.370 5.587 2.122 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.788 4.209 2.990 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.295 3.221 2.596 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.310 4.489 3.855 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.915 4.015 0.250 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.479 5.681 -0.221 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.073 5.183 0.395 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.620 3.566 0.904 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.385 3.134 -1.406 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.921 4.752 -1.955 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.198 3.295 -2.629 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.668 4.803 -2.167 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.910 5.610 -1.212 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.395 4.352 0.459 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.602 6.620 1.291 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.568 8.365 0.094 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.282 7.342 -1.146 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.811 7.710 0.606 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.775 8.358 -1.528 0.00 0.00 H+0 HETATM 134 H UNK 0 0.711 8.905 0.124 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.568 7.122 2.203 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.006 8.835 2.399 0.00 0.00 H+0 HETATM 137 H UNK 0 0.506 9.999 4.183 0.00 0.00 H+0 HETATM 138 H UNK 0 1.046 10.715 2.623 0.00 0.00 H+0 HETATM 139 H UNK 0 2.759 6.225 -1.030 0.00 0.00 H+0 HETATM 140 H UNK 0 4.119 7.739 0.966 0.00 0.00 H+0 HETATM 141 H UNK 0 4.357 9.839 -0.107 0.00 0.00 H+0 HETATM 142 H UNK 0 2.808 9.772 0.709 0.00 0.00 H+0 HETATM 143 H UNK 0 2.908 10.680 -1.485 0.00 0.00 H+0 HETATM 144 H UNK 0 6.730 6.750 -1.188 0.00 0.00 H+0 HETATM 145 H UNK 0 4.495 5.565 0.535 0.00 0.00 H+0 HETATM 146 H UNK 0 6.242 5.399 0.789 0.00 0.00 H+0 HETATM 147 H UNK 0 5.870 1.799 -2.386 0.00 0.00 H+0 HETATM 148 H UNK 0 7.623 2.085 -2.131 0.00 0.00 H+0 HETATM 149 H UNK 0 6.646 3.337 -2.977 0.00 0.00 H+0 HETATM 150 H UNK 0 6.585 3.475 1.148 0.00 0.00 H+0 HETATM 151 H UNK 0 8.820 2.087 -0.426 0.00 0.00 H+0 HETATM 152 H UNK 0 8.732 2.344 1.394 0.00 0.00 H+0 HETATM 153 H UNK 0 8.805 4.484 2.337 0.00 0.00 H+0 HETATM 154 H UNK 0 9.634 6.765 2.124 0.00 0.00 H+0 HETATM 155 H UNK 0 10.172 7.701 -0.144 0.00 0.00 H+0 HETATM 156 H UNK 0 9.858 6.303 -2.100 0.00 0.00 H+0 HETATM 157 H UNK 0 9.056 4.056 -1.889 0.00 0.00 H+0 HETATM 158 H UNK 0 6.648 -0.404 1.788 0.00 0.00 H+0 HETATM 159 H UNK 0 7.695 0.053 -0.919 0.00 0.00 H+0 HETATM 160 H UNK 0 8.349 -2.327 -0.963 0.00 0.00 H+0 HETATM 161 H UNK 0 7.668 -2.602 0.637 0.00 0.00 H+0 HETATM 162 H UNK 0 9.957 -0.679 0.026 0.00 0.00 H+0 HETATM 163 H UNK 0 10.477 -3.052 -0.275 0.00 0.00 H+0 HETATM 164 H UNK 0 9.723 -3.379 1.389 0.00 0.00 H+0 HETATM 165 H UNK 0 11.213 -2.371 1.215 0.00 0.00 H+0 HETATM 166 H UNK 0 10.207 -0.905 2.541 0.00 0.00 H+0 HETATM 167 H UNK 0 8.525 -1.517 2.629 0.00 0.00 H+0 HETATM 168 H UNK 0 8.889 0.158 2.056 0.00 0.00 H+0 HETATM 169 H UNK 0 5.806 -2.100 -2.959 0.00 0.00 H+0 HETATM 170 H UNK 0 6.039 -3.872 -0.506 0.00 0.00 H+0 HETATM 171 H UNK 0 7.771 -4.067 -2.444 0.00 0.00 H+0 HETATM 172 H UNK 0 6.417 -4.195 -3.575 0.00 0.00 H+0 HETATM 173 H UNK 0 7.447 -6.386 -2.963 0.00 0.00 H+0 HETATM 174 H UNK 0 5.766 -6.309 -2.383 0.00 0.00 H+0 HETATM 175 H UNK 0 7.434 -7.247 -0.733 0.00 0.00 H+0 HETATM 176 H UNK 0 6.711 -5.771 -0.043 0.00 0.00 H+0 HETATM 177 H UNK 0 8.965 -5.681 0.224 0.00 0.00 H+0 HETATM 178 H UNK 0 9.262 -6.291 -1.363 0.00 0.00 H+0 HETATM 179 H UNK 0 2.559 -3.868 -0.802 0.00 0.00 H+0 HETATM 180 H UNK 0 4.389 -6.159 0.061 0.00 0.00 H+0 HETATM 181 H UNK 0 2.422 -4.472 1.654 0.00 0.00 H+0 HETATM 182 H UNK 0 4.169 -4.604 1.729 0.00 0.00 H+0 HETATM 183 H UNK 0 2.167 -6.866 2.319 0.00 0.00 H+0 HETATM 184 H UNK 0 2.971 -5.847 3.506 0.00 0.00 H+0 HETATM 185 H UNK 0 3.575 -9.031 3.414 0.00 0.00 H+0 HETATM 186 H UNK 0 0.707 -7.663 0.390 0.00 0.00 H+0 HETATM 187 H UNK 0 0.444 -4.838 -0.503 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.199 -7.348 -1.235 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.771 -5.720 -1.584 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.206 -7.744 -4.270 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.447 -6.480 -4.410 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.402 -6.795 1.875 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.945 -5.831 0.253 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.454 -4.548 2.966 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.051 -4.475 2.154 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.982 -6.620 4.445 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.023 -9.014 4.781 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.020 -10.394 3.453 0.00 0.00 H+0 HETATM 199 H UNK 0 -7.677 -10.261 1.563 0.00 0.00 H+0 HETATM 200 H UNK 0 -7.785 -8.243 0.212 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.241 -6.332 0.732 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.712 -1.832 0.807 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.815 -1.822 -1.405 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.271 -4.382 -0.579 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.599 -3.236 -1.858 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.582 -3.501 -2.999 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.873 -4.638 -1.823 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.374 -4.992 -3.458 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.841 -5.786 -3.810 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.122 -6.885 -1.523 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.738 -6.231 -1.591 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.386 -1.634 1.527 0.00 0.00 H+0 HETATM 213 H UNK 0 -9.131 -0.344 0.578 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.008 -2.079 -0.061 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.058 0.850 -0.777 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.542 -1.006 -2.681 0.00 0.00 H+0 HETATM 217 H UNK 0 -9.310 -0.486 -1.814 0.00 0.00 H+0 HETATM 218 H UNK 0 -8.575 -2.003 -2.403 0.00 0.00 H+0 HETATM 219 H UNK 0 -9.070 -0.691 -3.571 0.00 0.00 H+0 HETATM 220 H UNK 0 -7.878 1.672 -3.217 0.00 0.00 H+0 HETATM 221 H UNK 0 -7.609 0.368 -4.385 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.165 1.117 -3.651 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 4 115 CONECT 3 2 116 117 118 CONECT 4 2 5 119 120 CONECT 5 4 6 121 122 CONECT 6 5 7 123 124 CONECT 7 6 8 111 125 CONECT 8 7 9 126 127 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 128 CONECT 12 11 13 15 129 CONECT 13 12 14 130 131 CONECT 14 13 132 CONECT 15 12 16 17 CONECT 16 15 CONECT 17 15 18 133 CONECT 18 17 19 24 134 CONECT 19 18 20 21 135 CONECT 20 19 136 CONECT 21 19 22 23 CONECT 22 21 137 138 CONECT 23 21 CONECT 24 18 25 26 CONECT 25 24 CONECT 26 24 27 139 CONECT 27 26 28 30 140 CONECT 28 27 29 141 142 CONECT 29 28 143 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 144 CONECT 33 32 34 145 146 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 147 148 149 CONECT 38 36 39 46 150 CONECT 39 38 40 151 152 CONECT 40 39 41 45 CONECT 41 40 42 153 CONECT 42 41 43 154 CONECT 43 42 44 155 CONECT 44 43 45 156 CONECT 45 44 40 157 CONECT 46 38 47 48 CONECT 47 46 CONECT 48 46 49 158 CONECT 49 48 50 54 159 CONECT 50 49 51 160 161 CONECT 51 50 52 53 162 CONECT 52 51 163 164 165 CONECT 53 51 166 167 168 CONECT 54 49 55 56 CONECT 55 54 CONECT 56 54 57 169 CONECT 57 56 58 62 170 CONECT 58 57 59 171 172 CONECT 59 58 60 173 174 CONECT 60 59 61 175 176 CONECT 61 60 177 178 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 65 179 CONECT 65 64 66 71 180 CONECT 66 65 67 181 182 CONECT 67 66 68 183 184 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 185 CONECT 71 65 72 73 CONECT 72 71 CONECT 73 71 74 186 CONECT 74 73 75 79 187 CONECT 75 74 76 188 189 CONECT 76 75 77 78 CONECT 77 76 190 191 CONECT 78 76 CONECT 79 74 80 81 CONECT 80 79 CONECT 81 79 82 192 CONECT 82 81 83 93 193 CONECT 83 82 84 194 195 CONECT 84 83 85 92 CONECT 85 84 86 196 CONECT 86 85 87 197 CONECT 87 86 88 92 CONECT 88 87 89 198 CONECT 89 88 90 199 CONECT 90 89 91 200 CONECT 91 90 92 201 CONECT 92 91 84 87 CONECT 93 82 94 95 CONECT 94 93 CONECT 95 93 96 202 CONECT 96 95 97 101 203 CONECT 97 96 98 204 205 CONECT 98 97 99 206 207 CONECT 99 98 100 208 209 CONECT 100 99 210 211 CONECT 101 96 102 103 CONECT 102 101 CONECT 103 101 104 105 CONECT 104 103 212 213 214 CONECT 105 103 106 109 215 CONECT 106 105 107 108 216 CONECT 107 106 217 218 219 CONECT 108 106 220 221 222 CONECT 109 105 110 111 CONECT 110 109 CONECT 111 109 7 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 3 CONECT 117 3 CONECT 118 3 CONECT 119 4 CONECT 120 4 CONECT 121 5 CONECT 122 5 CONECT 123 6 CONECT 124 6 CONECT 125 7 CONECT 126 8 CONECT 127 8 CONECT 128 11 CONECT 129 12 CONECT 130 13 CONECT 131 13 CONECT 132 14 CONECT 133 17 CONECT 134 18 CONECT 135 19 CONECT 136 20 CONECT 137 22 CONECT 138 22 CONECT 139 26 CONECT 140 27 CONECT 141 28 CONECT 142 28 CONECT 143 29 CONECT 144 32 CONECT 145 33 CONECT 146 33 CONECT 147 37 CONECT 148 37 CONECT 149 37 CONECT 150 38 CONECT 151 39 CONECT 152 39 CONECT 153 41 CONECT 154 42 CONECT 155 43 CONECT 156 44 CONECT 157 45 CONECT 158 48 CONECT 159 49 CONECT 160 50 CONECT 161 50 CONECT 162 51 CONECT 163 52 CONECT 164 52 CONECT 165 52 CONECT 166 53 CONECT 167 53 CONECT 168 53 CONECT 169 56 CONECT 170 57 CONECT 171 58 CONECT 172 58 CONECT 173 59 CONECT 174 59 CONECT 175 60 CONECT 176 60 CONECT 177 61 CONECT 178 61 CONECT 179 64 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 67 CONECT 184 67 CONECT 185 70 CONECT 186 73 CONECT 187 74 CONECT 188 75 CONECT 189 75 CONECT 190 77 CONECT 191 77 CONECT 192 81 CONECT 193 82 CONECT 194 83 CONECT 195 83 CONECT 196 85 CONECT 197 86 CONECT 198 88 CONECT 199 89 CONECT 200 90 CONECT 201 91 CONECT 202 95 CONECT 203 96 CONECT 204 97 CONECT 205 97 CONECT 206 98 CONECT 207 98 CONECT 208 99 CONECT 209 99 CONECT 210 100 CONECT 211 100 CONECT 212 104 CONECT 213 104 CONECT 214 104 CONECT 215 105 CONECT 216 106 CONECT 217 107 CONECT 218 107 CONECT 219 107 CONECT 220 108 CONECT 221 108 CONECT 222 108 MASTER 0 0 0 0 0 0 0 0 222 0 450 0 END SMILES for NP0023897 (WAP-8294A2)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)C([H])([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])([H])[C@@]([H])(OC(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0023897 (WAP-8294A2)InChI=1S/C73H111N17O21/c1-38(2)17-14-20-43-32-56(94)80-53(37-92)69(106)88-59(61(98)62(77)99)71(108)87-52(36-91)63(100)79-35-57(95)89(7)54(30-41-18-10-9-11-19-41)70(107)86-49(29-39(3)4)66(103)81-46(23-15-27-74)64(101)82-47(25-26-58(96)97)65(102)85-51(33-55(76)93)68(105)84-50(31-42-34-78-45-22-13-12-21-44(42)45)67(104)83-48(24-16-28-75)72(109)90(8)60(40(5)6)73(110)111-43/h9-13,18-19,21-22,34,38-40,43,46-54,59-61,78,91-92,98H,14-17,20,23-33,35-37,74-75H2,1-8H3,(H2,76,93)(H2,77,99)(H,79,100)(H,80,94)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,102)(H,86,107)(H,87,108)(H,88,106)(H,96,97)/t43-,46+,47-,48-,49-,50-,51-,52+,53+,54+,59-,60+,61-/m0/s1 3D Structure for NP0023897 (WAP-8294A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H111N17O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1562.7890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1561.81404 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,12S,15S,18R,21S,24R,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,12S,15S,18R,21S,24R,30R,33S,36R,40S)-6,18-bis(3-aminopropyl)-24-benzyl-33-[(S)-carbamoyl(hydroxy)methyl]-12-(carbamoylmethyl)-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-3-isopropyl-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetracontan-15-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCC(=O)N(C)C(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC2=CNC3=CC=CC=C23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H111N17O21/c1-38(2)17-14-20-43-32-56(94)80-53(37-92)69(106)88-59(61(98)62(77)99)71(108)87-52(36-91)63(100)79-35-57(95)89(7)54(30-41-18-10-9-11-19-41)70(107)86-49(29-39(3)4)66(103)81-46(23-15-27-74)64(101)82-47(25-26-58(96)97)65(102)85-51(33-55(76)93)68(105)84-50(31-42-34-78-45-22-13-12-21-44(42)45)67(104)83-48(24-16-28-75)72(109)90(8)60(40(5)6)73(110)111-43/h9-13,18-19,21-22,34,38-40,43,46-54,59-61,78,91-92,98H,14-17,20,23-33,35-37,74-75H2,1-8H3,(H2,76,93)(H2,77,99)(H,79,100)(H,80,94)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,102)(H,86,107)(H,87,108)(H,88,106)(H,96,97) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LEKBQPKGXGFBAN-UHFFFAOYSA-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 | NPA018076 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17299993 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16143496 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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