Showing NP-Card for Mooreaside A (NP0015298)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:28:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:19:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015298 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mooreaside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mooreaside a belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Thus, mooreaside a is considered to be a neutral glycosphingolipid. Mooreaside A is found in Moorea producens. Mooreaside A was first documented in 2016 (PMID: 27005610). Based on a literature review very few articles have been published on Mooreaside a. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0015298 (Mooreaside A)
Mrv1652307042107103D
150150 0 0 0 0 999 V2000
-15.6727 2.3085 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2317 1.0397 -0.8451 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3368 1.1758 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9784 1.6401 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3945 2.8976 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3850 3.3832 -1.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6527 4.7247 -1.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2430 4.6857 -1.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3621 3.7388 -1.9522 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9559 3.7787 -1.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0998 2.8287 -2.2546 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7023 2.8306 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1423 1.6864 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 1.7286 -0.8116 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7284 1.2353 0.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6866 2.1153 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 -0.2015 0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8427 -0.5526 2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4409 -1.7818 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4001 -1.9778 1.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.6015 -1.6856 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8247 -1.1992 1.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4677 -0.0868 2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7346 -0.8223 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 0.2943 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5691 -1.4218 -0.4029 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6031 -2.5333 -0.6019 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.4694 -3.3542 1.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5533 -2.4616 1.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9492 -2.8481 1.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5509 -2.8711 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6030 -1.4839 -0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4117 -0.5500 0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4761 0.8258 0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2332 1.8306 0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6840 1.8822 0.7927 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5456 0.7455 1.1077 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7621 -0.2886 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6494 -1.4285 0.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9872 -0.8903 1.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7391 -0.1765 -0.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0627 0.3080 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8576 1.0579 -0.4749 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1434 1.5281 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9837 2.3001 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3377 -4.1203 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7068 -0.3823 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2777 -0.9704 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8937 0.6833 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3998 1.1298 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8099 1.9623 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 2.8500 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9790 2.7680 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0628 2.3646 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5299 1.1509 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1191 0.2579 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3433 0.2195 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9147 -0.7110 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7598 -2.1219 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1402 -1.9126 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8792 -0.3346 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5924 -1.8086 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2445 0.7390 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.6146 -0.6180 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8888 0.9482 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3044 1.9513 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0134 0.3973 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7710 0.6950 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.5948 3.0311 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.5644 1.5344 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 20 1 0 0 0 0
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12 81 1 0 0 0 0
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14 83 1 0 0 0 0
14 84 1 0 0 0 0
15 85 1 1 0 0 0
16 86 1 0 0 0 0
17 87 1 6 0 0 0
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20 90 1 6 0 0 0
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M END
3D MOL for NP0015298 (Mooreaside A)
RDKit 3D
150150 0 0 0 0 0 0 0 0999 V2000
-15.6727 2.3085 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2317 1.0397 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3368 1.1758 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9784 1.6401 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3945 2.8976 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3850 3.3832 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6527 4.7247 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3621 3.7388 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9559 3.7787 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0998 2.8287 -2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 2.8306 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1423 1.6864 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 1.7286 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 1.2353 0.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6866 2.1153 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 -0.2015 0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8427 -0.5526 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4409 -1.7818 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4001 -1.9778 1.0441 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6475 -2.0433 1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6015 -1.6856 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8247 -1.1992 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4677 -0.0868 2.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8436 -2.9137 -0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.3558 -3.2633 0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.4761 0.8258 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 1.8306 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6840 1.8822 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5456 0.7455 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7621 -0.2886 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6494 -1.4285 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9872 -0.8903 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7391 -0.1765 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1434 1.5281 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0015298 (Mooreaside A)
Mrv1652307042107103D
150150 0 0 0 0 999 V2000
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52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
29 20 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
1 60 1 0 0 0 0
2 61 1 0 0 0 0
2 62 1 0 0 0 0
3 63 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
4 66 1 0 0 0 0
5 67 1 0 0 0 0
5 68 1 0 0 0 0
6 69 1 0 0 0 0
6 70 1 0 0 0 0
7 71 1 0 0 0 0
7 72 1 0 0 0 0
8 73 1 0 0 0 0
8 74 1 0 0 0 0
9 75 1 0 0 0 0
9 76 1 0 0 0 0
10 77 1 0 0 0 0
10 78 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
12 81 1 0 0 0 0
13 82 1 0 0 0 0
14 83 1 0 0 0 0
14 84 1 0 0 0 0
15 85 1 1 0 0 0
16 86 1 0 0 0 0
17 87 1 6 0 0 0
18 88 1 0 0 0 0
18 89 1 0 0 0 0
20 90 1 6 0 0 0
22 91 1 6 0 0 0
23 92 1 0 0 0 0
23 93 1 0 0 0 0
24 94 1 0 0 0 0
25 95 1 1 0 0 0
26 96 1 0 0 0 0
27 97 1 6 0 0 0
28 98 1 0 0 0 0
29 99 1 1 0 0 0
30100 1 0 0 0 0
31101 1 0 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
52138 1 0 0 0 0
52139 1 0 0 0 0
53140 1 0 0 0 0
53141 1 0 0 0 0
54142 1 0 0 0 0
54143 1 0 0 0 0
55144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 0 0 0 0
57149 1 0 0 0 0
57150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015298
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)C([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])([H])C([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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])C([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])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h33,35,41-43,45-48,50-51,53-55H,3-32,34,36-40H2,1-2H3,(H,49,52)/b35-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
> <INCHI_KEY>
DJXVTSAPDGAYAX-JPUVSGHGSA-N
> <FORMULA>
C48H93NO8
> <MOLECULAR_WEIGHT>
812.271
> <EXACT_MASS>
811.690118959
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
102.22735631284081
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,5E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadec-5-en-2-yl]pentacosanamide
> <ALOGPS_LOGP>
9.14
> <JCHEM_LOGP>
12.495161358000002
> <ALOGPS_LOGS>
-6.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.061836446488048
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.189817884712312
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0434412458253353
> <JCHEM_POLAR_SURFACE_AREA>
148.71
> <JCHEM_REFRACTIVITY>
235.151
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,5E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadec-5-en-2-yl]pentacosanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015298 (Mooreaside A)
RDKit 3D
150150 0 0 0 0 0 0 0 0999 V2000
-15.6727 2.3085 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2317 1.0397 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3368 1.1758 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9784 1.6401 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3945 2.8976 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3850 3.3832 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6527 4.7247 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2430 4.6857 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3621 3.7388 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9559 3.7787 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0998 2.8287 -2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 2.8306 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1423 1.6864 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 1.7286 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 1.2353 0.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6866 2.1153 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1068 -0.2015 0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8427 -0.5526 2.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.8247 -1.1992 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2478 -3.3521 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 -1.1050 0.5289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 -0.8223 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 0.2943 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -1.9980 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 -1.4218 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 -2.5333 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 -1.8599 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -2.8234 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 -3.8034 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4694 -3.3542 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5533 -2.4616 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -2.8481 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5509 -2.8711 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6030 -1.4839 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4117 -0.5500 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4761 0.8258 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2332 1.8306 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6840 1.8822 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5456 0.7455 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7621 -0.2886 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6494 -1.4285 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9872 -0.8903 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7391 -0.1765 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0627 0.3080 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8576 1.0579 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1434 1.5281 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9837 2.3001 -0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4394 3.2196 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7422 0.3506 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1514 0.4149 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3163 0.1190 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9228 1.7197 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3986 0.8325 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2945 2.8779 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8106 3.7041 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3901 3.6071 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9464 2.6595 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6440 5.0609 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2487 5.4915 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7686 5.6999 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1891 4.4868 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3342 4.0863 -2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1815 3.2279 -3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1231 3.7263 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 0.8008 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 2.7469 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7715 1.4477 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 3.0355 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 -0.3410 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6696 0.1876 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 -0.4998 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4703 -1.1036 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 -0.8904 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5309 -0.8311 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2370 -1.9454 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9529 0.5732 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -3.6569 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0170 -3.4258 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3847 -3.0109 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3377 -4.1203 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8345 -4.2306 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 -2.1370 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4860 -0.8256 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9449 -0.7992 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2842 -3.1178 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 -3.1890 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1495 -1.0821 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 -1.2902 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9547 -2.3050 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3345 -4.4624 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 -4.5357 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 -4.3007 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 -2.9494 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3520 -1.3757 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 -2.4096 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0529 -3.9125 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6296 -2.2783 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 -3.1345 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1707 -3.5785 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6178 -1.0456 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7068 -0.3823 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2777 -0.9704 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8937 0.6833 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3998 1.1298 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8099 1.9623 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 2.8500 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9790 2.7680 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0628 2.3646 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5299 1.1509 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1191 0.2579 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3433 0.2195 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8792 -0.3346 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5924 -1.8086 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.0134 0.3973 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7710 0.6950 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9451 2.1820 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.2564 2.7954 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5644 1.5344 -1.4336 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
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
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22 23 1 0
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22 25 1 0
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25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
17 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
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39 40 1 0
40 41 1 0
41 42 1 0
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43 44 1 0
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29 20 1 0
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3 63 1 0
3 64 1 0
4 65 1 0
4 66 1 0
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15 85 1 1
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17 87 1 6
18 88 1 0
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20 90 1 6
22 91 1 6
23 92 1 0
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24 94 1 0
25 95 1 1
26 96 1 0
27 97 1 6
28 98 1 0
29 99 1 1
30100 1 0
31101 1 0
34102 1 0
34103 1 0
35104 1 0
35105 1 0
36106 1 0
36107 1 0
37108 1 0
37109 1 0
38110 1 0
38111 1 0
39112 1 0
39113 1 0
40114 1 0
40115 1 0
41116 1 0
41117 1 0
42118 1 0
42119 1 0
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43121 1 0
44122 1 0
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45124 1 0
45125 1 0
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46127 1 0
47128 1 0
47129 1 0
48130 1 0
48131 1 0
49132 1 0
49133 1 0
50134 1 0
50135 1 0
51136 1 0
51137 1 0
52138 1 0
52139 1 0
53140 1 0
53141 1 0
54142 1 0
54143 1 0
55144 1 0
55145 1 0
56146 1 0
56147 1 0
57148 1 0
57149 1 0
57150 1 0
M END
PDB for NP0015298 (Mooreaside A)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 -15.673 2.309 -1.498 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.232 1.040 -0.845 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.337 1.176 0.297 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.978 1.640 0.278 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.395 2.898 -0.126 0.00 0.00 C+0 HETATM 6 C UNK 0 -12.385 3.383 -1.524 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.653 4.725 -1.603 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.243 4.686 -1.152 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.362 3.739 -1.952 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.956 3.779 -1.404 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.100 2.829 -2.255 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.702 2.831 -1.748 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.142 1.686 -1.323 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.725 1.729 -0.812 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.728 1.235 0.660 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.687 2.115 1.240 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.107 -0.202 0.782 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.843 -0.553 2.006 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.441 -1.782 1.993 0.00 0.00 O+0 HETATM 20 C UNK 0 -6.400 -1.978 1.044 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.648 -2.043 1.782 0.00 0.00 O+0 HETATM 22 C UNK 0 -8.601 -1.686 0.801 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.825 -1.199 1.551 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.468 -0.087 2.329 0.00 0.00 O+0 HETATM 25 C UNK 0 -8.844 -2.914 -0.009 0.00 0.00 C+0 HETATM 26 O UNK 0 -9.681 -2.568 -1.092 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.566 -3.433 -0.567 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.767 -4.816 -0.817 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.356 -3.263 0.298 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.248 -3.352 -0.569 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.031 -1.105 0.529 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.735 -0.822 0.093 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.240 0.294 -0.152 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.778 -1.998 -0.112 0.00 0.00 C+0 HETATM 35 C UNK 0 0.569 -1.422 -0.403 0.00 0.00 C+0 HETATM 36 C UNK 0 1.603 -2.533 -0.602 0.00 0.00 C+0 HETATM 37 C UNK 0 2.937 -1.860 -0.826 0.00 0.00 C+0 HETATM 38 C UNK 0 4.055 -2.823 -1.021 0.00 0.00 C+0 HETATM 39 C UNK 0 4.273 -3.803 0.071 0.00 0.00 C+0 HETATM 40 C UNK 0 4.469 -3.354 1.436 0.00 0.00 C+0 HETATM 41 C UNK 0 5.553 -2.462 1.888 0.00 0.00 C+0 HETATM 42 C UNK 0 6.949 -2.848 1.682 0.00 0.00 C+0 HETATM 43 C UNK 0 7.551 -2.871 0.340 0.00 0.00 C+0 HETATM 44 C UNK 0 7.603 -1.484 -0.296 0.00 0.00 C+0 HETATM 45 C UNK 0 8.412 -0.550 0.608 0.00 0.00 C+0 HETATM 46 C UNK 0 8.476 0.826 0.009 0.00 0.00 C+0 HETATM 47 C UNK 0 9.233 1.831 0.738 0.00 0.00 C+0 HETATM 48 C UNK 0 10.684 1.882 0.793 0.00 0.00 C+0 HETATM 49 C UNK 0 11.546 0.746 1.108 0.00 0.00 C+0 HETATM 50 C UNK 0 11.762 -0.289 0.058 0.00 0.00 C+0 HETATM 51 C UNK 0 12.649 -1.429 0.573 0.00 0.00 C+0 HETATM 52 C UNK 0 13.987 -0.890 1.029 0.00 0.00 C+0 HETATM 53 C UNK 0 14.739 -0.177 -0.046 0.00 0.00 C+0 HETATM 54 C UNK 0 16.063 0.308 0.557 0.00 0.00 C+0 HETATM 55 C UNK 0 16.858 1.058 -0.475 0.00 0.00 C+0 HETATM 56 C UNK 0 18.143 1.528 0.139 0.00 0.00 C+0 HETATM 57 C UNK 0 18.984 2.300 -0.877 0.00 0.00 C+0 HETATM 58 H UNK 0 -15.439 3.220 -0.929 0.00 0.00 H+0 HETATM 59 H UNK 0 -15.268 2.430 -2.528 0.00 0.00 H+0 HETATM 60 H UNK 0 -16.812 2.302 -1.550 0.00 0.00 H+0 HETATM 61 H UNK 0 -14.742 0.351 -1.619 0.00 0.00 H+0 HETATM 62 H UNK 0 -16.151 0.415 -0.566 0.00 0.00 H+0 HETATM 63 H UNK 0 -14.316 0.119 0.811 0.00 0.00 H+0 HETATM 64 H UNK 0 -14.923 1.720 1.167 0.00 0.00 H+0 HETATM 65 H UNK 0 -12.399 0.833 -0.357 0.00 0.00 H+0 HETATM 66 H UNK 0 -12.504 1.322 1.326 0.00 0.00 H+0 HETATM 67 H UNK 0 -11.294 2.878 0.260 0.00 0.00 H+0 HETATM 68 H UNK 0 -12.811 3.704 0.574 0.00 0.00 H+0 HETATM 69 H UNK 0 -13.390 3.607 -1.888 0.00 0.00 H+0 HETATM 70 H UNK 0 -11.946 2.660 -2.244 0.00 0.00 H+0 HETATM 71 H UNK 0 -11.644 5.061 -2.685 0.00 0.00 H+0 HETATM 72 H UNK 0 -12.249 5.492 -1.085 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.769 5.700 -1.276 0.00 0.00 H+0 HETATM 74 H UNK 0 -10.189 4.487 -0.066 0.00 0.00 H+0 HETATM 75 H UNK 0 -9.718 2.678 -1.845 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.334 4.086 -2.996 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.986 3.446 -0.343 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.529 4.806 -1.402 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.181 3.228 -3.281 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.558 1.845 -2.211 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.123 3.726 -1.710 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.731 0.801 -1.370 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.348 2.747 -0.818 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.157 1.086 -1.453 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.772 1.448 1.086 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.353 3.035 1.137 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.747 -0.341 -0.187 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.670 0.188 2.247 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.109 -0.500 2.862 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.470 -1.104 0.378 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.149 -0.890 0.189 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.531 -0.831 0.781 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.237 -1.945 2.231 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.953 0.573 1.780 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.381 -3.657 0.619 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.017 -3.426 -1.455 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.385 -3.011 -1.589 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.493 -4.839 -1.496 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.338 -4.120 1.023 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.835 -4.231 -0.412 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.250 -2.137 0.709 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.152 -2.696 -0.860 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.756 -2.536 0.880 0.00 0.00 H+0 HETATM 104 H UNK 0 0.486 -0.826 -1.351 0.00 0.00 H+0 HETATM 105 H UNK 0 0.945 -0.799 0.429 0.00 0.00 H+0 HETATM 106 H UNK 0 1.284 -3.118 -1.488 0.00 0.00 H+0 HETATM 107 H UNK 0 1.605 -3.189 0.291 0.00 0.00 H+0 HETATM 108 H UNK 0 3.150 -1.082 -0.085 0.00 0.00 H+0 HETATM 109 H UNK 0 2.857 -1.290 -1.806 0.00 0.00 H+0 HETATM 110 H UNK 0 4.955 -2.305 -1.346 0.00 0.00 H+0 HETATM 111 H UNK 0 3.782 -3.462 -1.935 0.00 0.00 H+0 HETATM 112 H UNK 0 3.334 -4.462 0.081 0.00 0.00 H+0 HETATM 113 H UNK 0 5.039 -4.536 -0.303 0.00 0.00 H+0 HETATM 114 H UNK 0 4.538 -4.301 2.082 0.00 0.00 H+0 HETATM 115 H UNK 0 3.453 -2.949 1.793 0.00 0.00 H+0 HETATM 116 H UNK 0 5.352 -1.376 1.626 0.00 0.00 H+0 HETATM 117 H UNK 0 5.421 -2.410 3.034 0.00 0.00 H+0 HETATM 118 H UNK 0 7.053 -3.913 2.091 0.00 0.00 H+0 HETATM 119 H UNK 0 7.630 -2.278 2.396 0.00 0.00 H+0 HETATM 120 H UNK 0 8.644 -3.135 0.476 0.00 0.00 H+0 HETATM 121 H UNK 0 7.171 -3.579 -0.396 0.00 0.00 H+0 HETATM 122 H UNK 0 6.618 -1.046 -0.496 0.00 0.00 H+0 HETATM 123 H UNK 0 8.127 -1.602 -1.257 0.00 0.00 H+0 HETATM 124 H UNK 0 7.707 -0.382 1.531 0.00 0.00 H+0 HETATM 125 H UNK 0 9.278 -0.970 1.058 0.00 0.00 H+0 HETATM 126 H UNK 0 8.894 0.683 -1.026 0.00 0.00 H+0 HETATM 127 H UNK 0 7.400 1.130 -0.192 0.00 0.00 H+0 HETATM 128 H UNK 0 8.810 1.962 1.812 0.00 0.00 H+0 HETATM 129 H UNK 0 8.916 2.850 0.256 0.00 0.00 H+0 HETATM 130 H UNK 0 10.979 2.768 1.511 0.00 0.00 H+0 HETATM 131 H UNK 0 11.063 2.365 -0.198 0.00 0.00 H+0 HETATM 132 H UNK 0 12.530 1.151 1.486 0.00 0.00 H+0 HETATM 133 H UNK 0 11.119 0.258 2.049 0.00 0.00 H+0 HETATM 134 H UNK 0 12.343 0.220 -0.807 0.00 0.00 H+0 HETATM 135 H UNK 0 10.915 -0.711 -0.433 0.00 0.00 H+0 HETATM 136 H UNK 0 12.760 -2.122 -0.269 0.00 0.00 H+0 HETATM 137 H UNK 0 12.140 -1.913 1.403 0.00 0.00 H+0 HETATM 138 H UNK 0 13.879 -0.335 1.973 0.00 0.00 H+0 HETATM 139 H UNK 0 14.592 -1.809 1.289 0.00 0.00 H+0 HETATM 140 H UNK 0 14.245 0.739 -0.411 0.00 0.00 H+0 HETATM 141 H UNK 0 14.917 -0.848 -0.887 0.00 0.00 H+0 HETATM 142 H UNK 0 16.615 -0.618 0.833 0.00 0.00 H+0 HETATM 143 H UNK 0 15.889 0.948 1.434 0.00 0.00 H+0 HETATM 144 H UNK 0 16.304 1.951 -0.861 0.00 0.00 H+0 HETATM 145 H UNK 0 17.013 0.397 -1.341 0.00 0.00 H+0 HETATM 146 H UNK 0 18.771 0.695 0.512 0.00 0.00 H+0 HETATM 147 H UNK 0 17.945 2.182 0.988 0.00 0.00 H+0 HETATM 148 H UNK 0 19.595 3.031 -0.327 0.00 0.00 H+0 HETATM 149 H UNK 0 18.256 2.795 -1.575 0.00 0.00 H+0 HETATM 150 H UNK 0 19.564 1.534 -1.434 0.00 0.00 H+0 CONECT 1 2 58 59 60 CONECT 2 1 3 61 62 CONECT 3 2 4 63 64 CONECT 4 3 5 65 66 CONECT 5 4 6 67 68 CONECT 6 5 7 69 70 CONECT 7 6 8 71 72 CONECT 8 7 9 73 74 CONECT 9 8 10 75 76 CONECT 10 9 11 77 78 CONECT 11 10 12 79 80 CONECT 12 11 13 81 CONECT 13 12 14 82 CONECT 14 13 15 83 84 CONECT 15 14 16 17 85 CONECT 16 15 86 CONECT 17 15 18 31 87 CONECT 18 17 19 88 89 CONECT 19 18 20 CONECT 20 19 21 29 90 CONECT 21 20 22 CONECT 22 21 23 25 91 CONECT 23 22 24 92 93 CONECT 24 23 94 CONECT 25 22 26 27 95 CONECT 26 25 96 CONECT 27 25 28 29 97 CONECT 28 27 98 CONECT 29 27 30 20 99 CONECT 30 29 100 CONECT 31 17 32 101 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 102 103 CONECT 35 34 36 104 105 CONECT 36 35 37 106 107 CONECT 37 36 38 108 109 CONECT 38 37 39 110 111 CONECT 39 38 40 112 113 CONECT 40 39 41 114 115 CONECT 41 40 42 116 117 CONECT 42 41 43 118 119 CONECT 43 42 44 120 121 CONECT 44 43 45 122 123 CONECT 45 44 46 124 125 CONECT 46 45 47 126 127 CONECT 47 46 48 128 129 CONECT 48 47 49 130 131 CONECT 49 48 50 132 133 CONECT 50 49 51 134 135 CONECT 51 50 52 136 137 CONECT 52 51 53 138 139 CONECT 53 52 54 140 141 CONECT 54 53 55 142 143 CONECT 55 54 56 144 145 CONECT 56 55 57 146 147 CONECT 57 56 148 149 150 CONECT 58 1 CONECT 59 1 CONECT 60 1 CONECT 61 2 CONECT 62 2 CONECT 63 3 CONECT 64 3 CONECT 65 4 CONECT 66 4 CONECT 67 5 CONECT 68 5 CONECT 69 6 CONECT 70 6 CONECT 71 7 CONECT 72 7 CONECT 73 8 CONECT 74 8 CONECT 75 9 CONECT 76 9 CONECT 77 10 CONECT 78 10 CONECT 79 11 CONECT 80 11 CONECT 81 12 CONECT 82 13 CONECT 83 14 CONECT 84 14 CONECT 85 15 CONECT 86 16 CONECT 87 17 CONECT 88 18 CONECT 89 18 CONECT 90 20 CONECT 91 22 CONECT 92 23 CONECT 93 23 CONECT 94 24 CONECT 95 25 CONECT 96 26 CONECT 97 27 CONECT 98 28 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 34 CONECT 103 34 CONECT 104 35 CONECT 105 35 CONECT 106 36 CONECT 107 36 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 42 CONECT 119 42 CONECT 120 43 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 46 CONECT 127 46 CONECT 128 47 CONECT 129 47 CONECT 130 48 CONECT 131 48 CONECT 132 49 CONECT 133 49 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 52 CONECT 139 52 CONECT 140 53 CONECT 141 53 CONECT 142 54 CONECT 143 54 CONECT 144 55 CONECT 145 55 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 57 CONECT 150 57 MASTER 0 0 0 0 0 0 0 0 150 0 300 0 END SMILES for NP0015298 (Mooreaside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)C([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])([H])C([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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])C([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])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0015298 (Mooreaside A)InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h33,35,41-43,45-48,50-51,53-55H,3-32,34,36-40H2,1-2H3,(H,49,52)/b35-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1 3D Structure for NP0015298 (Mooreaside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H93NO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 812.2710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 811.69012 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,5E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadec-5-en-2-yl]pentacosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,5E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadec-5-en-2-yl]pentacosanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C\C=C\CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h33,35,41-43,45-48,50-51,53-55H,3-32,34,36-40H2,1-2H3,(H,49,52)/b35-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DJXVTSAPDGAYAX-JPUVSGHGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Fatty acyl glycosides of mono- and disaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58196615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132580956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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