Showing NP-Card for PI-080 (NP0014683)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:47:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014683 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PI-080 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PI-080 is found in Streptomyces and Streptomyces matensis. PI-080 was first documented in 1989 (PMID: 2632093). Based on a literature review very few articles have been published on (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014683 (PI-080)
Mrv1652307042107083D
143152 0 0 0 0 999 V2000
17.2421 1.2042 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8265 0.8299 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0014683 (PI-080)
RDKit 3D
143152 0 0 0 0 0 0 0 0999 V2000
17.2421 1.2042 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8265 0.8299 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.2234 1.9893 0.7230 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.0279 2.5368 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0014683 (PI-080)
Mrv1652307042107083D
143152 0 0 0 0 999 V2000
17.2421 1.2042 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8265 0.8299 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
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28101 1 0 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
34104 1 0 0 0 0
35105 1 0 0 0 0
37106 1 1 0 0 0
38107 1 0 0 0 0
38108 1 0 0 0 0
39109 1 1 0 0 0
40110 1 0 0 0 0
41111 1 6 0 0 0
43112 1 1 0 0 0
44113 1 0 0 0 0
44114 1 0 0 0 0
45115 1 0 0 0 0
45116 1 0 0 0 0
46117 1 6 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
50120 1 0 0 0 0
53121 1 1 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
54124 1 0 0 0 0
56125 1 1 0 0 0
57126 1 0 0 0 0
57127 1 0 0 0 0
57128 1 0 0 0 0
59129 1 6 0 0 0
60130 1 0 0 0 0
60131 1 0 0 0 0
60132 1 0 0 0 0
63133 1 0 0 0 0
67134 1 6 0 0 0
68135 1 0 0 0 0
68136 1 0 0 0 0
68137 1 0 0 0 0
70138 1 6 0 0 0
71139 1 0 0 0 0
71140 1 0 0 0 0
71141 1 0 0 0 0
72142 1 0 0 0 0
73143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014683
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@@](O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C(=O)C([H])=C5[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H68O20/c1-25-34(56)10-15-42(66-25)71-37-12-17-44(68-27(37)3)73-39-14-19-46(70-29(39)5)75-53(7)23-41(59)55(64)48-33(20-21-54(55,63)24-53)50(61)47-32(51(48)62)9-8-31(49(47)60)40-22-36(58)52(30(6)65-40)74-45-18-13-38(28(4)69-45)72-43-16-11-35(57)26(2)67-43/h8-11,15-16,20-21,25-30,36-40,42-46,52,58,60,63-64H,12-14,17-19,22-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,36+,37-,38-,39-,40+,42-,43-,44-,45-,46-,52+,53-,54-,55-/m0/s1
> <INCHI_KEY>
QVMPJBSAFIVFSW-JUWVUZEXSA-N
> <FORMULA>
C55H68O20
> <MOLECULAR_WEIGHT>
1049.129
> <EXACT_MASS>
1048.43039459
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
111.38172144833538
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
> <ALOGPS_LOGP>
2.93
> <JCHEM_LOGP>
5.147855377333331
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.154582713241778
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789803742492001
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294463928102664
> <JCHEM_POLAR_SURFACE_AREA>
267.79999999999995
> <JCHEM_REFRACTIVITY>
264.4547
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.47e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014683 (PI-080)
RDKit 3D
143152 0 0 0 0 0 0 0 0999 V2000
17.2421 1.2042 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8265 0.8299 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.7592 -0.2925 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9901 0.5015 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7879 0.7459 1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9618 2.1140 1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3529 2.3357 2.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6337 1.2894 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5158 0.2835 1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0472 -0.0856 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6882 -1.1741 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7295 1.7488 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.0697 3.0801 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4816 3.4941 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0504 2.2025 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0107 1.2705 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1783 2.4089 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0658 -0.3521 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6177 -1.2359 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2585 -0.4360 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1094 -2.0843 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 -2.1156 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1314 -0.4536 3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 -0.2431 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 0.0616 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8768 -0.9009 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7792 -0.8649 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2647 -2.3581 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0456 -5.5545 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6705 -5.0391 2.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5517 -5.1479 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -2.1067 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -3.0695 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0322 2.6326 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.8325 1.4447 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2038 1.5989 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8231 -0.2259 2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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27 21 1 0
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55 48 1 0
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4 80 1 1
6 81 1 1
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9 86 1 6
11 87 1 6
12 88 1 0
12 89 1 0
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14 92 1 1
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17 95 1 0
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43112 1 1
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48118 1 6
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53121 1 1
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57128 1 0
59129 1 6
60130 1 0
60131 1 0
60132 1 0
63133 1 0
67134 1 6
68135 1 0
68136 1 0
68137 1 0
70138 1 6
71139 1 0
71140 1 0
71141 1 0
72142 1 0
73143 1 0
M END
PDB for NP0014683 (PI-080)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 17.242 1.204 -1.014 0.00 0.00 C+0 HETATM 2 C UNK 0 15.826 0.830 -0.529 0.00 0.00 C+0 HETATM 3 O UNK 0 15.194 1.990 -0.246 0.00 0.00 O+0 HETATM 4 C UNK 0 14.223 1.989 0.723 0.00 0.00 C+0 HETATM 5 O UNK 0 12.988 1.503 0.319 0.00 0.00 O+0 HETATM 6 C UNK 0 12.028 2.537 0.317 0.00 0.00 C+0 HETATM 7 C UNK 0 11.355 2.517 -1.021 0.00 0.00 C+0 HETATM 8 C UNK 0 10.088 1.739 -1.020 0.00 0.00 C+0 HETATM 9 C UNK 0 9.937 0.638 -0.049 0.00 0.00 C+0 HETATM 10 O UNK 0 8.650 0.731 0.544 0.00 0.00 O+0 HETATM 11 C UNK 0 7.973 -0.487 0.454 0.00 0.00 C+0 HETATM 12 C UNK 0 7.659 -1.046 1.815 0.00 0.00 C+0 HETATM 13 C UNK 0 6.243 -1.075 2.241 0.00 0.00 C+0 HETATM 14 C UNK 0 5.207 -0.733 1.224 0.00 0.00 C+0 HETATM 15 O UNK 0 4.958 -1.793 0.410 0.00 0.00 O+0 HETATM 16 C UNK 0 3.632 -2.098 0.144 0.00 0.00 C+0 HETATM 17 C UNK 0 2.882 -0.890 -0.368 0.00 0.00 C+0 HETATM 18 C UNK 0 3.762 -3.001 -1.113 0.00 0.00 C+0 HETATM 19 C UNK 0 2.396 -3.375 -1.532 0.00 0.00 C+0 HETATM 20 O UNK 0 2.105 -3.311 -2.705 0.00 0.00 O+0 HETATM 21 C UNK 0 1.470 -3.807 -0.500 0.00 0.00 C+0 HETATM 22 O UNK 0 1.121 -5.157 -0.884 0.00 0.00 O+0 HETATM 23 C UNK 0 0.184 -3.130 -0.355 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.609 -3.547 0.606 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.040 -4.275 1.759 0.00 0.00 C+0 HETATM 26 C UNK 0 1.260 -4.492 1.838 0.00 0.00 C+0 HETATM 27 C UNK 0 2.207 -4.030 0.813 0.00 0.00 C+0 HETATM 28 O UNK 0 3.167 -5.032 0.681 0.00 0.00 O+0 HETATM 29 C UNK 0 2.906 -2.761 1.246 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.005 -3.055 0.744 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.695 -3.522 1.667 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.515 -2.057 -0.193 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.711 -1.579 -1.186 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.181 -0.567 -1.970 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.453 -0.018 -1.774 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.262 -0.497 -0.780 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.659 -0.045 -0.568 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.640 1.412 -0.079 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.085 1.537 0.465 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.119 2.597 1.299 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.896 1.776 -0.862 0.00 0.00 C+0 HETATM 42 O UNK 0 -9.155 1.294 -0.534 0.00 0.00 O+0 HETATM 43 C UNK 0 -9.902 2.287 0.146 0.00 0.00 C+0 HETATM 44 C UNK 0 -10.911 2.880 -0.773 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.215 2.225 -0.789 0.00 0.00 C+0 HETATM 46 C UNK 0 -12.540 1.386 0.372 0.00 0.00 C+0 HETATM 47 O UNK 0 -13.871 1.570 0.810 0.00 0.00 O+0 HETATM 48 C UNK 0 -14.673 0.446 0.573 0.00 0.00 C+0 HETATM 49 C UNK 0 -15.140 -0.135 1.865 0.00 0.00 C+0 HETATM 50 C UNK 0 -16.144 -0.992 1.829 0.00 0.00 C+0 HETATM 51 C UNK 0 -16.698 -1.280 0.475 0.00 0.00 C+0 HETATM 52 O UNK 0 -17.086 -2.400 0.136 0.00 0.00 O+0 HETATM 53 C UNK 0 -16.736 -0.087 -0.421 0.00 0.00 C+0 HETATM 54 C UNK 0 -16.848 -0.562 -1.841 0.00 0.00 C+0 HETATM 55 O UNK 0 -15.747 0.827 -0.186 0.00 0.00 O+0 HETATM 56 C UNK 0 -11.636 1.549 1.526 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.088 2.576 2.554 0.00 0.00 C+0 HETATM 58 O UNK 0 -10.311 1.736 1.298 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.300 1.015 -1.957 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.782 2.040 -2.996 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.357 0.075 -1.787 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.776 -1.531 0.009 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.492 -2.113 1.046 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.343 -2.114 -1.288 0.00 0.00 C+0 HETATM 65 O UNK 0 0.358 -1.682 -2.197 0.00 0.00 O+0 HETATM 66 O UNK 0 5.737 0.332 0.385 0.00 0.00 O+0 HETATM 67 C UNK 0 6.759 -0.293 -0.365 0.00 0.00 C+0 HETATM 68 C UNK 0 6.990 0.501 -1.605 0.00 0.00 C+0 HETATM 69 O UNK 0 10.788 0.746 1.085 0.00 0.00 O+0 HETATM 70 C UNK 0 10.962 2.114 1.331 0.00 0.00 C+0 HETATM 71 C UNK 0 11.353 2.336 2.744 0.00 0.00 C+0 HETATM 72 C UNK 0 14.634 1.289 1.956 0.00 0.00 C+0 HETATM 73 C UNK 0 15.516 0.284 1.922 0.00 0.00 C+0 HETATM 74 C UNK 0 16.047 -0.086 0.619 0.00 0.00 C+0 HETATM 75 O UNK 0 16.688 -1.174 0.472 0.00 0.00 O+0 HETATM 76 H UNK 0 17.730 1.749 -0.190 0.00 0.00 H+0 HETATM 77 H UNK 0 17.077 1.822 -1.926 0.00 0.00 H+0 HETATM 78 H UNK 0 17.828 0.300 -1.190 0.00 0.00 H+0 HETATM 79 H UNK 0 15.347 0.272 -1.368 0.00 0.00 H+0 HETATM 80 H UNK 0 14.070 3.080 0.992 0.00 0.00 H+0 HETATM 81 H UNK 0 12.482 3.494 0.606 0.00 0.00 H+0 HETATM 82 H UNK 0 12.050 2.203 -1.850 0.00 0.00 H+0 HETATM 83 H UNK 0 11.074 3.591 -1.239 0.00 0.00 H+0 HETATM 84 H UNK 0 10.011 1.270 -2.056 0.00 0.00 H+0 HETATM 85 H UNK 0 9.178 2.409 -1.004 0.00 0.00 H+0 HETATM 86 H UNK 0 10.066 -0.352 -0.515 0.00 0.00 H+0 HETATM 87 H UNK 0 8.618 -1.236 -0.078 0.00 0.00 H+0 HETATM 88 H UNK 0 8.258 -0.436 2.544 0.00 0.00 H+0 HETATM 89 H UNK 0 8.109 -2.084 1.881 0.00 0.00 H+0 HETATM 90 H UNK 0 6.012 -2.116 2.617 0.00 0.00 H+0 HETATM 91 H UNK 0 6.131 -0.454 3.177 0.00 0.00 H+0 HETATM 92 H UNK 0 4.356 -0.243 1.700 0.00 0.00 H+0 HETATM 93 H UNK 0 3.341 0.062 0.003 0.00 0.00 H+0 HETATM 94 H UNK 0 1.877 -0.901 0.070 0.00 0.00 H+0 HETATM 95 H UNK 0 2.779 -0.865 -1.471 0.00 0.00 H+0 HETATM 96 H UNK 0 4.265 -2.358 -1.878 0.00 0.00 H+0 HETATM 97 H UNK 0 4.394 -3.874 -0.858 0.00 0.00 H+0 HETATM 98 H UNK 0 2.046 -5.555 -0.984 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.698 -4.626 2.538 0.00 0.00 H+0 HETATM 100 H UNK 0 1.671 -5.039 2.703 0.00 0.00 H+0 HETATM 101 H UNK 0 3.552 -5.148 1.611 0.00 0.00 H+0 HETATM 102 H UNK 0 2.178 -2.107 1.754 0.00 0.00 H+0 HETATM 103 H UNK 0 3.626 -3.070 2.028 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.535 -0.206 -2.749 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.797 0.783 -2.409 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.271 -0.653 0.075 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.504 2.068 -0.913 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.907 1.555 0.724 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.371 0.564 0.880 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.581 2.388 2.103 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.849 2.892 -0.873 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.164 3.141 0.390 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.007 4.010 -0.567 0.00 0.00 H+0 HETATM 114 H UNK 0 -10.453 2.882 -1.815 0.00 0.00 H+0 HETATM 115 H UNK 0 -13.065 2.967 -1.022 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.254 1.580 -1.733 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.518 0.308 0.005 0.00 0.00 H+0 HETATM 118 H UNK 0 -14.090 -0.332 -0.003 0.00 0.00 H+0 HETATM 119 H UNK 0 -14.729 0.088 2.827 0.00 0.00 H+0 HETATM 120 H UNK 0 -16.559 -1.474 2.671 0.00 0.00 H+0 HETATM 121 H UNK 0 -17.712 0.427 -0.147 0.00 0.00 H+0 HETATM 122 H UNK 0 -16.005 -1.204 -2.145 0.00 0.00 H+0 HETATM 123 H UNK 0 -16.967 0.333 -2.507 0.00 0.00 H+0 HETATM 124 H UNK 0 -17.785 -1.189 -1.923 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.700 0.560 2.101 0.00 0.00 H+0 HETATM 126 H UNK 0 -12.847 3.277 2.158 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.512 2.116 3.469 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.177 3.149 2.926 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.174 0.448 -2.492 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.740 1.885 -3.263 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.474 2.022 -3.871 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.883 3.054 -2.556 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.406 -1.860 1.338 0.00 0.00 H+0 HETATM 134 H UNK 0 6.420 -1.306 -0.695 0.00 0.00 H+0 HETATM 135 H UNK 0 7.917 0.164 -2.099 0.00 0.00 H+0 HETATM 136 H UNK 0 6.157 0.263 -2.344 0.00 0.00 H+0 HETATM 137 H UNK 0 6.966 1.601 -1.435 0.00 0.00 H+0 HETATM 138 H UNK 0 10.032 2.633 1.018 0.00 0.00 H+0 HETATM 139 H UNK 0 11.964 3.256 2.882 0.00 0.00 H+0 HETATM 140 H UNK 0 11.832 1.445 3.195 0.00 0.00 H+0 HETATM 141 H UNK 0 10.419 2.523 3.354 0.00 0.00 H+0 HETATM 142 H UNK 0 14.204 1.599 2.895 0.00 0.00 H+0 HETATM 143 H UNK 0 15.823 -0.226 2.818 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 74 79 CONECT 3 2 4 CONECT 4 3 5 72 80 CONECT 5 4 6 CONECT 6 5 7 70 81 CONECT 7 6 8 82 83 CONECT 8 7 9 84 85 CONECT 9 8 10 69 86 CONECT 10 9 11 CONECT 11 10 12 67 87 CONECT 12 11 13 88 89 CONECT 13 12 14 90 91 CONECT 14 13 15 66 92 CONECT 15 14 16 CONECT 16 15 17 18 29 CONECT 17 16 93 94 95 CONECT 18 16 19 96 97 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 27 CONECT 22 21 98 CONECT 23 21 24 64 CONECT 24 23 25 30 CONECT 25 24 26 99 CONECT 26 25 27 100 CONECT 27 26 28 29 21 CONECT 28 27 101 CONECT 29 27 16 102 103 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 62 CONECT 33 32 34 64 CONECT 34 33 35 104 CONECT 35 34 36 105 CONECT 36 35 37 62 CONECT 37 36 38 61 106 CONECT 38 37 39 107 108 CONECT 39 38 40 41 109 CONECT 40 39 110 CONECT 41 39 42 59 111 CONECT 42 41 43 CONECT 43 42 44 58 112 CONECT 44 43 45 113 114 CONECT 45 44 46 115 116 CONECT 46 45 47 56 117 CONECT 47 46 48 CONECT 48 47 49 55 118 CONECT 49 48 50 119 CONECT 50 49 51 120 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 121 CONECT 54 53 122 123 124 CONECT 55 53 48 CONECT 56 46 57 58 125 CONECT 57 56 126 127 128 CONECT 58 56 43 CONECT 59 41 60 61 129 CONECT 60 59 130 131 132 CONECT 61 59 37 CONECT 62 36 63 32 CONECT 63 62 133 CONECT 64 33 65 23 CONECT 65 64 CONECT 66 14 67 CONECT 67 66 68 11 134 CONECT 68 67 135 136 137 CONECT 69 9 70 CONECT 70 69 71 6 138 CONECT 71 70 139 140 141 CONECT 72 4 73 142 CONECT 73 72 74 143 CONECT 74 73 75 2 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 8 CONECT 85 8 CONECT 86 9 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 14 CONECT 93 17 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 18 CONECT 98 22 CONECT 99 25 CONECT 100 26 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 34 CONECT 105 35 CONECT 106 37 CONECT 107 38 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 41 CONECT 112 43 CONECT 113 44 CONECT 114 44 CONECT 115 45 CONECT 116 45 CONECT 117 46 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 53 CONECT 122 54 CONECT 123 54 CONECT 124 54 CONECT 125 56 CONECT 126 57 CONECT 127 57 CONECT 128 57 CONECT 129 59 CONECT 130 60 CONECT 131 60 CONECT 132 60 CONECT 133 63 CONECT 134 67 CONECT 135 68 CONECT 136 68 CONECT 137 68 CONECT 138 70 CONECT 139 71 CONECT 140 71 CONECT 141 71 CONECT 142 72 CONECT 143 73 MASTER 0 0 0 0 0 0 0 0 143 0 304 0 END SMILES for NP0014683 (PI-080)[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@@](O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C(=O)C([H])=C5[H])C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H] INCHI for NP0014683 (PI-080)InChI=1S/C55H68O20/c1-25-34(56)10-15-42(66-25)71-37-12-17-44(68-27(37)3)73-39-14-19-46(70-29(39)5)75-53(7)23-41(59)55(64)48-33(20-21-54(55,63)24-53)50(61)47-32(51(48)62)9-8-31(49(47)60)40-22-36(58)52(30(6)65-40)74-45-18-13-38(28(4)69-45)72-43-16-11-35(57)26(2)67-43/h8-11,15-16,20-21,25-30,36-40,42-46,52,58,60,63-64H,12-14,17-19,22-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,36+,37-,38-,39-,40+,42-,43-,44-,45-,46-,52+,53-,54-,55-/m0/s1 3D Structure for NP0014683 (PI-080) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H68O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.1290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.43039 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@H]1CC[C@H](O[C@@]2(C)CC(=O)[C@]3(O)C4=C(C=C[C@]3(O)C2)C(=O)C2=C(C=CC([C@H]3C[C@@H](O)[C@H](O[C@H]5CC[C@H](O[C@@H]6O[C@@H](C)C(=O)C=C6)[C@H](C)O5)[C@@H](C)O3)=C2O)C4=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H68O20/c1-25-34(56)10-15-42(66-25)71-37-12-17-44(68-27(37)3)73-39-14-19-46(70-29(39)5)75-53(7)23-41(59)55(64)48-33(20-21-54(55,63)24-53)50(61)47-32(51(48)62)9-8-31(49(47)60)40-22-36(58)52(30(6)65-40)74-45-18-13-38(28(4)69-45)72-43-16-11-35(57)26(2)67-43/h8-11,15-16,20-21,25-30,36-40,42-46,52,58,60,63-64H,12-14,17-19,22-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,36+,37-,38-,39-,40+,42-,43-,44-,45-,46-,52+,53-,54-,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QVMPJBSAFIVFSW-JUWVUZEXSA-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 | NPA003787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 14459835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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