Showing NP-Card for Deplelide B (NP0016851)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:43:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Deplelide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Deplelide B is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016851 (Deplelide B)
Mrv1652307042107233D
217222 0 0 0 0 999 V2000
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54159 1 0 0 0 0
55160 1 0 0 0 0
55161 1 0 0 0 0
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57163 1 0 0 0 0
58164 1 0 0 0 0
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59167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
61170 1 1 0 0 0
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62172 1 0 0 0 0
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97212 1 6 0 0 0
99213 1 1 0 0 0
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101215 1 0 0 0 0
101216 1 0 0 0 0
101217 1 0 0 0 0
M END
3D MOL for NP0016851 (Deplelide B)
RDKit 3D
217222 0 0 0 0 0 0 0 0999 V2000
4.0259 -2.1077 -3.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0855 -1.5716 -3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7711 -3.1184 -3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.6513 3.1009 3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
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20.3210 4.5177 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5391 -2.4808 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
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99213 1 1
100214 1 6
101215 1 0
101216 1 0
101217 1 0
M END
3D SDF for NP0016851 (Deplelide B)
Mrv1652307042107233D
217222 0 0 0 0 999 V2000
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101217 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016851
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])([C@@]3([H])O[H])[S](=O)(=O)O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H116O27S/c1-13-50(65(86)44-24-25-51-52(28-44)55(80)27-38(6)61(51)82)72(89)97-57-34-60(95-43(11)68(57)94-12)96-56(14-2)39(7)63(84)40(8)64(85)41(9)66-42(10)67-69(99-67)53(78)20-16-19-45(74)29-47(76)30-48(77)31-49-33-58(101(91,92)93)70(87)73(90,100-49)71(88)62(83)37(5)22-21-35(3)17-15-18-46(75)32-54(79)36(4)23-26-59(81)98-66/h23-28,35-37,39-43,45-50,53-54,56-58,60,62-70,74-79,83-87,90H,13-22,29-34H2,1-12H3,(H,91,92,93)/b26-23-/t35-,36+,37-,39+,40-,41+,42-,43-,45+,46-,47+,48-,49-,50-,53-,54-,56+,57-,58+,60+,62+,63+,64+,65-,66-,67+,68-,69+,70-,73-/m1/s1
> <INCHI_KEY>
JZFWRXACOABOMG-MHJZIYAVSA-N
> <FORMULA>
C73H116O27S
> <MOLECULAR_WEIGHT>
1457.76
> <EXACT_MASS>
1456.742469649
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
156.7206868797853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3R,5S,7S,11R,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R)-2-[(S)-hydroxy(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)methyl]butanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
4.47745081966667
> <ALOGPS_LOGS>
-4.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.326960118322159
> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9271834570334754
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9964391503066867
> <JCHEM_POLAR_SURFACE_AREA>
450.39000000000004
> <JCHEM_REFRACTIVITY>
367.75679999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,7S,11R,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R)-2-[(S)-hydroxy(6-methyl-5,8-dioxonaphthalen-2-yl)methyl]butanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016851 (Deplelide B)
RDKit 3D
217222 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0016851 (Deplelide B)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 4.026 -2.108 -3.282 0.00 0.00 C+0 HETATM 2 C UNK 0 5.175 -1.469 -3.957 0.00 0.00 C+0 HETATM 3 C UNK 0 5.925 -0.440 -3.199 0.00 0.00 C+0 HETATM 4 O UNK 0 6.431 -0.975 -2.034 0.00 0.00 O+0 HETATM 5 C UNK 0 7.761 -1.270 -2.041 0.00 0.00 C+0 HETATM 6 C UNK 0 8.621 -0.697 -0.972 0.00 0.00 C+0 HETATM 7 C UNK 0 9.678 -1.729 -0.565 0.00 0.00 C+0 HETATM 8 O UNK 0 10.812 -1.181 0.016 0.00 0.00 O+0 HETATM 9 C UNK 0 12.077 -1.259 -0.521 0.00 0.00 C+0 HETATM 10 O UNK 0 12.130 -1.907 -1.638 0.00 0.00 O+0 HETATM 11 C UNK 0 13.305 -0.685 0.058 0.00 0.00 C+0 HETATM 12 C UNK 0 13.556 -1.243 1.414 0.00 0.00 C+0 HETATM 13 C UNK 0 12.469 -0.975 2.420 0.00 0.00 C+0 HETATM 14 C UNK 0 13.170 0.825 0.056 0.00 0.00 C+0 HETATM 15 O UNK 0 12.996 1.208 -1.275 0.00 0.00 O+0 HETATM 16 C UNK 0 14.413 1.458 0.611 0.00 0.00 C+0 HETATM 17 C UNK 0 14.443 2.055 1.849 0.00 0.00 C+0 HETATM 18 C UNK 0 15.623 2.633 2.332 0.00 0.00 C+0 HETATM 19 C UNK 0 16.782 2.624 1.590 0.00 0.00 C+0 HETATM 20 C UNK 0 16.750 2.025 0.349 0.00 0.00 C+0 HETATM 21 C UNK 0 15.588 1.457 -0.124 0.00 0.00 C+0 HETATM 22 C UNK 0 17.989 2.025 -0.422 0.00 0.00 C+0 HETATM 23 O UNK 0 17.961 1.476 -1.562 0.00 0.00 O+0 HETATM 24 C UNK 0 19.210 2.635 0.104 0.00 0.00 C+0 HETATM 25 C UNK 0 19.259 3.214 1.295 0.00 0.00 C+0 HETATM 26 C UNK 0 20.534 3.824 1.787 0.00 0.00 C+0 HETATM 27 C UNK 0 18.035 3.229 2.087 0.00 0.00 C+0 HETATM 28 O UNK 0 18.055 3.775 3.224 0.00 0.00 O+0 HETATM 29 C UNK 0 8.955 -2.788 0.187 0.00 0.00 C+0 HETATM 30 O UNK 0 9.797 -3.860 0.419 0.00 0.00 O+0 HETATM 31 C UNK 0 9.824 -4.216 1.772 0.00 0.00 C+0 HETATM 32 C UNK 0 7.768 -3.194 -0.710 0.00 0.00 C+0 HETATM 33 C UNK 0 6.465 -2.916 -0.035 0.00 0.00 C+0 HETATM 34 O UNK 0 7.870 -2.660 -1.962 0.00 0.00 O+0 HETATM 35 C UNK 0 5.346 0.892 -2.988 0.00 0.00 C+0 HETATM 36 C UNK 0 6.346 1.753 -2.194 0.00 0.00 C+0 HETATM 37 C UNK 0 3.953 1.071 -2.574 0.00 0.00 C+0 HETATM 38 O UNK 0 3.713 2.500 -2.487 0.00 0.00 O+0 HETATM 39 C UNK 0 3.555 0.623 -1.184 0.00 0.00 C+0 HETATM 40 C UNK 0 4.289 1.367 -0.089 0.00 0.00 C+0 HETATM 41 C UNK 0 2.074 0.892 -0.987 0.00 0.00 C+0 HETATM 42 O UNK 0 1.865 2.249 -1.115 0.00 0.00 O+0 HETATM 43 C UNK 0 1.498 0.267 0.251 0.00 0.00 C+0 HETATM 44 C UNK 0 1.724 -1.224 0.128 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.029 0.559 0.150 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.577 0.016 -0.961 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.665 -0.004 -1.732 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.536 0.344 -2.961 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.017 -0.374 -1.368 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.332 -1.439 -0.616 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.343 -2.497 -0.400 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.610 -2.890 -1.667 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.064 -3.732 0.093 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.038 -4.052 -0.848 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.631 -3.460 1.463 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.401 -4.603 2.043 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.119 -5.836 1.513 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.899 -4.304 2.102 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.655 -4.847 0.937 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.316 -3.730 0.119 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.637 -3.316 0.751 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.384 -1.989 1.461 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.709 -3.071 -0.283 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.913 -3.947 -0.094 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.136 -3.223 0.366 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.883 -2.435 1.619 0.00 0.00 C+0 HETATM 67 C UNK 0 -12.763 -2.375 -0.732 0.00 0.00 C+0 HETATM 68 O UNK 0 -11.837 -2.247 -1.734 0.00 0.00 O+0 HETATM 69 C UNK 0 -13.285 -1.098 -0.214 0.00 0.00 C+0 HETATM 70 O UNK 0 -13.990 -1.173 0.804 0.00 0.00 O+0 HETATM 71 C UNK 0 -13.024 0.231 -0.818 0.00 0.00 C+0 HETATM 72 O UNK 0 -13.403 0.188 -2.140 0.00 0.00 O+0 HETATM 73 O UNK 0 -11.676 0.514 -0.631 0.00 0.00 O+0 HETATM 74 C UNK 0 -11.332 1.770 -1.119 0.00 0.00 C+0 HETATM 75 C UNK 0 -12.043 2.884 -0.395 0.00 0.00 C+0 HETATM 76 C UNK 0 -13.538 2.660 -0.608 0.00 0.00 C+0 HETATM 77 S UNK 0 -14.396 3.846 0.402 0.00 0.00 S+0 HETATM 78 O UNK 0 -15.875 3.741 0.248 0.00 0.00 O+0 HETATM 79 O UNK 0 -14.019 3.661 1.853 0.00 0.00 O+0 HETATM 80 O UNK 0 -13.936 5.414 -0.023 0.00 0.00 O+0 HETATM 81 C UNK 0 -13.855 1.280 -0.127 0.00 0.00 C+0 HETATM 82 O UNK 0 -15.204 0.972 -0.244 0.00 0.00 O+0 HETATM 83 C UNK 0 -9.825 1.906 -1.028 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.398 2.526 0.263 0.00 0.00 C+0 HETATM 85 O UNK 0 -9.699 3.898 0.324 0.00 0.00 O+0 HETATM 86 C UNK 0 -7.991 2.240 0.643 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.982 2.482 -0.438 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.177 1.639 -1.529 0.00 0.00 O+0 HETATM 89 C UNK 0 -6.858 3.901 -0.867 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.648 4.087 -1.727 0.00 0.00 C+0 HETATM 91 O UNK 0 -5.564 5.456 -2.036 0.00 0.00 O+0 HETATM 92 C UNK 0 -4.363 3.701 -1.061 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.140 4.430 0.250 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.748 4.139 0.708 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.728 3.565 2.111 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.034 3.695 2.637 0.00 0.00 O+0 HETATM 97 C UNK 0 -2.400 2.109 2.135 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.828 1.586 3.272 0.00 0.00 O+0 HETATM 99 C UNK 0 -1.001 1.733 2.153 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.712 0.392 1.459 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.061 -0.498 2.456 0.00 0.00 C+0 HETATM 102 H UNK 0 3.086 -1.572 -3.239 0.00 0.00 H+0 HETATM 103 H UNK 0 4.373 -2.376 -2.240 0.00 0.00 H+0 HETATM 104 H UNK 0 3.771 -3.118 -3.720 0.00 0.00 H+0 HETATM 105 H UNK 0 5.920 -2.313 -4.140 0.00 0.00 H+0 HETATM 106 H UNK 0 4.955 -1.162 -5.019 0.00 0.00 H+0 HETATM 107 H UNK 0 6.885 -0.327 -3.853 0.00 0.00 H+0 HETATM 108 H UNK 0 8.248 -1.028 -3.041 0.00 0.00 H+0 HETATM 109 H UNK 0 8.114 -0.334 -0.080 0.00 0.00 H+0 HETATM 110 H UNK 0 9.186 0.163 -1.388 0.00 0.00 H+0 HETATM 111 H UNK 0 10.027 -2.220 -1.529 0.00 0.00 H+0 HETATM 112 H UNK 0 14.177 -0.944 -0.604 0.00 0.00 H+0 HETATM 113 H UNK 0 13.675 -2.358 1.282 0.00 0.00 H+0 HETATM 114 H UNK 0 14.512 -0.903 1.865 0.00 0.00 H+0 HETATM 115 H UNK 0 11.713 -0.318 1.957 0.00 0.00 H+0 HETATM 116 H UNK 0 11.984 -1.921 2.732 0.00 0.00 H+0 HETATM 117 H UNK 0 12.864 -0.425 3.317 0.00 0.00 H+0 HETATM 118 H UNK 0 12.287 1.099 0.619 0.00 0.00 H+0 HETATM 119 H UNK 0 12.324 1.954 -1.328 0.00 0.00 H+0 HETATM 120 H UNK 0 13.553 2.084 2.466 0.00 0.00 H+0 HETATM 121 H UNK 0 15.651 3.101 3.300 0.00 0.00 H+0 HETATM 122 H UNK 0 15.564 0.981 -1.112 0.00 0.00 H+0 HETATM 123 H UNK 0 20.137 2.632 -0.478 0.00 0.00 H+0 HETATM 124 H UNK 0 21.193 3.013 2.205 0.00 0.00 H+0 HETATM 125 H UNK 0 21.087 4.259 0.933 0.00 0.00 H+0 HETATM 126 H UNK 0 20.321 4.518 2.600 0.00 0.00 H+0 HETATM 127 H UNK 0 8.539 -2.481 1.167 0.00 0.00 H+0 HETATM 128 H UNK 0 8.812 -4.510 2.127 0.00 0.00 H+0 HETATM 129 H UNK 0 10.145 -3.387 2.419 0.00 0.00 H+0 HETATM 130 H UNK 0 10.536 -5.052 1.892 0.00 0.00 H+0 HETATM 131 H UNK 0 7.890 -4.313 -0.842 0.00 0.00 H+0 HETATM 132 H UNK 0 6.279 -1.856 0.110 0.00 0.00 H+0 HETATM 133 H UNK 0 5.660 -3.478 -0.558 0.00 0.00 H+0 HETATM 134 H UNK 0 6.526 -3.373 0.987 0.00 0.00 H+0 HETATM 135 H UNK 0 5.415 1.417 -4.015 0.00 0.00 H+0 HETATM 136 H UNK 0 6.619 1.328 -1.236 0.00 0.00 H+0 HETATM 137 H UNK 0 6.114 2.816 -2.237 0.00 0.00 H+0 HETATM 138 H UNK 0 7.294 1.658 -2.819 0.00 0.00 H+0 HETATM 139 H UNK 0 3.181 0.773 -3.273 0.00 0.00 H+0 HETATM 140 H UNK 0 3.757 2.860 -3.407 0.00 0.00 H+0 HETATM 141 H UNK 0 3.659 -0.473 -1.023 0.00 0.00 H+0 HETATM 142 H UNK 0 5.029 0.722 0.399 0.00 0.00 H+0 HETATM 143 H UNK 0 3.573 1.649 0.741 0.00 0.00 H+0 HETATM 144 H UNK 0 4.667 2.358 -0.419 0.00 0.00 H+0 HETATM 145 H UNK 0 1.598 0.442 -1.914 0.00 0.00 H+0 HETATM 146 H UNK 0 1.053 2.467 -1.648 0.00 0.00 H+0 HETATM 147 H UNK 0 1.887 0.740 1.130 0.00 0.00 H+0 HETATM 148 H UNK 0 1.918 -1.522 -0.945 0.00 0.00 H+0 HETATM 149 H UNK 0 0.869 -1.832 0.439 0.00 0.00 H+0 HETATM 150 H UNK 0 2.668 -1.460 0.656 0.00 0.00 H+0 HETATM 151 H UNK 0 0.011 1.685 -0.016 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.897 0.214 -1.697 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.341 -1.462 -0.187 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.579 -2.255 0.359 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.075 -2.329 -2.506 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.538 -2.641 -1.643 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.733 -3.971 -1.911 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.335 -4.566 0.226 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.536 -3.257 -1.093 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.281 -2.564 1.515 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.737 -3.190 2.100 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.097 -4.660 3.131 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.126 -5.920 0.549 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.004 -3.182 2.075 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.347 -4.607 3.066 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.099 -5.499 0.266 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.519 -5.451 1.330 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.422 -4.063 -0.913 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.582 -2.883 0.115 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.947 -4.106 1.477 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.432 -1.515 1.112 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.342 -2.147 2.542 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.179 -1.253 1.234 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.950 -2.004 -0.379 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.258 -3.368 -1.275 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.187 -4.513 -1.020 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.655 -4.712 0.660 0.00 0.00 H+0 HETATM 178 H UNK 0 -12.885 -4.020 0.650 0.00 0.00 H+0 HETATM 179 H UNK 0 -11.046 -2.951 2.162 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.570 -1.406 1.447 0.00 0.00 H+0 HETATM 181 H UNK 0 -12.744 -2.449 2.318 0.00 0.00 H+0 HETATM 182 H UNK 0 -13.638 -2.936 -1.177 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.648 -1.349 -2.042 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.616 1.043 -2.549 0.00 0.00 H+0 HETATM 185 H UNK 0 -11.659 1.838 -2.191 0.00 0.00 H+0 HETATM 186 H UNK 0 -11.727 3.834 -0.864 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.888 2.869 0.697 0.00 0.00 H+0 HETATM 188 H UNK 0 -13.806 2.862 -1.646 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.986 5.450 -0.290 0.00 0.00 H+0 HETATM 190 H UNK 0 -13.633 1.264 0.977 0.00 0.00 H+0 HETATM 191 H UNK 0 -15.382 0.249 -0.870 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.504 2.460 -1.925 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.353 0.904 -1.093 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.051 2.065 1.064 0.00 0.00 H+0 HETATM 195 H UNK 0 -9.596 4.146 1.277 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.746 2.766 1.583 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.926 1.140 0.893 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.983 2.188 -0.003 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.598 0.821 -1.470 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.795 4.567 0.014 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.734 4.256 -1.469 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.744 3.489 -2.646 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.842 5.931 -1.203 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.533 4.035 -1.743 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.225 2.607 -0.952 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.184 5.529 -0.008 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.918 4.199 0.993 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.098 5.062 0.713 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.210 3.437 0.016 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.004 4.088 2.773 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.553 2.857 2.476 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.108 1.468 1.561 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.183 2.477 2.169 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.738 -0.034 1.285 0.00 0.00 H+0 HETATM 215 H UNK 0 1.027 -0.477 2.505 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.455 -1.558 2.407 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.416 -0.171 3.480 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 1 3 105 106 CONECT 3 2 4 35 107 CONECT 4 3 5 CONECT 5 4 6 34 108 CONECT 6 5 7 109 110 CONECT 7 6 8 29 111 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 14 112 CONECT 12 11 13 113 114 CONECT 13 12 115 116 117 CONECT 14 11 15 16 118 CONECT 15 14 119 CONECT 16 14 17 21 CONECT 17 16 18 120 CONECT 18 17 19 121 CONECT 19 18 20 27 CONECT 20 19 21 22 CONECT 21 20 16 122 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 123 CONECT 25 24 26 27 CONECT 26 25 124 125 126 CONECT 27 25 28 19 CONECT 28 27 CONECT 29 7 30 32 127 CONECT 30 29 31 CONECT 31 30 128 129 130 CONECT 32 29 33 34 131 CONECT 33 32 132 133 134 CONECT 34 32 5 CONECT 35 3 36 37 135 CONECT 36 35 136 137 138 CONECT 37 35 38 39 139 CONECT 38 37 140 CONECT 39 37 40 41 141 CONECT 40 39 142 143 144 CONECT 41 39 42 43 145 CONECT 42 41 146 CONECT 43 41 44 45 147 CONECT 44 43 148 149 150 CONECT 45 43 46 100 151 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 152 CONECT 50 49 51 153 CONECT 51 50 52 53 154 CONECT 52 51 155 156 157 CONECT 53 51 54 55 158 CONECT 54 53 159 CONECT 55 53 56 160 161 CONECT 56 55 57 58 162 CONECT 57 56 163 CONECT 58 56 59 164 165 CONECT 59 58 60 166 167 CONECT 60 59 61 168 169 CONECT 61 60 62 63 170 CONECT 62 61 171 172 173 CONECT 63 61 64 174 175 CONECT 64 63 65 176 177 CONECT 65 64 66 67 178 CONECT 66 65 179 180 181 CONECT 67 65 68 69 182 CONECT 68 67 183 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 73 81 CONECT 72 71 184 CONECT 73 71 74 CONECT 74 73 75 83 185 CONECT 75 74 76 186 187 CONECT 76 75 77 81 188 CONECT 77 76 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 189 CONECT 81 76 82 71 190 CONECT 82 81 191 CONECT 83 74 84 192 193 CONECT 84 83 85 86 194 CONECT 85 84 195 CONECT 86 84 87 196 197 CONECT 87 86 88 89 198 CONECT 88 87 199 CONECT 89 87 90 200 201 CONECT 90 89 91 92 202 CONECT 91 90 203 CONECT 92 90 93 204 205 CONECT 93 92 94 206 207 CONECT 94 93 95 208 209 CONECT 95 94 96 97 210 CONECT 96 95 211 CONECT 97 95 98 99 212 CONECT 98 97 99 CONECT 99 98 100 97 213 CONECT 100 99 101 45 214 CONECT 101 100 215 216 217 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 2 CONECT 106 2 CONECT 107 3 CONECT 108 5 CONECT 109 6 CONECT 110 6 CONECT 111 7 CONECT 112 11 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 13 CONECT 118 14 CONECT 119 15 CONECT 120 17 CONECT 121 18 CONECT 122 21 CONECT 123 24 CONECT 124 26 CONECT 125 26 CONECT 126 26 CONECT 127 29 CONECT 128 31 CONECT 129 31 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 33 CONECT 134 33 CONECT 135 35 CONECT 136 36 CONECT 137 36 CONECT 138 36 CONECT 139 37 CONECT 140 38 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 40 CONECT 145 41 CONECT 146 42 CONECT 147 43 CONECT 148 44 CONECT 149 44 CONECT 150 44 CONECT 151 45 CONECT 152 49 CONECT 153 50 CONECT 154 51 CONECT 155 52 CONECT 156 52 CONECT 157 52 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 55 CONECT 162 56 CONECT 163 57 CONECT 164 58 CONECT 165 58 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 60 CONECT 170 61 CONECT 171 62 CONECT 172 62 CONECT 173 62 CONECT 174 63 CONECT 175 63 CONECT 176 64 CONECT 177 64 CONECT 178 65 CONECT 179 66 CONECT 180 66 CONECT 181 66 CONECT 182 67 CONECT 183 68 CONECT 184 72 CONECT 185 74 CONECT 186 75 CONECT 187 75 CONECT 188 76 CONECT 189 80 CONECT 190 81 CONECT 191 82 CONECT 192 83 CONECT 193 83 CONECT 194 84 CONECT 195 85 CONECT 196 86 CONECT 197 86 CONECT 198 87 CONECT 199 88 CONECT 200 89 CONECT 201 89 CONECT 202 90 CONECT 203 91 CONECT 204 92 CONECT 205 92 CONECT 206 93 CONECT 207 93 CONECT 208 94 CONECT 209 94 CONECT 210 95 CONECT 211 96 CONECT 212 97 CONECT 213 99 CONECT 214 100 CONECT 215 101 CONECT 216 101 CONECT 217 101 MASTER 0 0 0 0 0 0 0 0 217 0 444 0 END SMILES for NP0016851 (Deplelide B)[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]2([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]3(O[H])O[C@@]([H])(C([H])([H])[C@@]([H])([C@@]3([H])O[H])[S](=O)(=O)O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]3([H])O[C@@]3([H])[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0016851 (Deplelide B)InChI=1S/C73H116O27S/c1-13-50(65(86)44-24-25-51-52(28-44)55(80)27-38(6)61(51)82)72(89)97-57-34-60(95-43(11)68(57)94-12)96-56(14-2)39(7)63(84)40(8)64(85)41(9)66-42(10)67-69(99-67)53(78)20-16-19-45(74)29-47(76)30-48(77)31-49-33-58(101(91,92)93)70(87)73(90,100-49)71(88)62(83)37(5)22-21-35(3)17-15-18-46(75)32-54(79)36(4)23-26-59(81)98-66/h23-28,35-37,39-43,45-50,53-54,56-58,60,62-70,74-79,83-87,90H,13-22,29-34H2,1-12H3,(H,91,92,93)/b26-23-/t35-,36+,37-,39+,40-,41+,42-,43-,45+,46-,47+,48-,49-,50-,53-,54-,56+,57-,58+,60+,62+,63+,64+,65-,66-,67+,68-,69+,70-,73-/m1/s1 3D Structure for NP0016851 (Deplelide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H116O27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1457.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1456.74247 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3R,5S,7S,11R,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R)-2-[(S)-hydroxy(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)methyl]butanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3R,5S,7S,11R,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35S,36S)-16-[(2S,3S,4R,5R,6R,7S)-3,5-dihydroxy-7-{[(2R,4R,5R,6R)-4-{[(2R)-2-[(S)-hydroxy(6-methyl-5,8-dioxonaphthalen-2-yl)methyl]butanoyl]oxy}-5-methoxy-6-methyloxan-2-yl]oxy}-4,6-dimethylnonan-2-yl]-3,5,7,11,22,24,32,34,35-nonahydroxy-15,21,28,31-tetramethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-ene-36-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@H]1C[C@@H](OC(=O)[C@H](CC)[C@H](O)C2=CC3=C(C=C2)C(=O)C(C)=CC3=O)[C@H](OC)[C@@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](C)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@@H]([C@H]2O)S(O)(=O)=O)C[C@H](O)C[C@@H](O)C[C@@H](O)CCCC(O)[C@@H]2O[C@H]2[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H116O27S/c1-13-50(65(86)44-24-25-51-52(28-44)55(80)27-38(6)61(51)82)72(89)97-57-34-60(95-43(11)68(57)94-12)96-56(14-2)39(7)63(84)40(8)64(85)41(9)66-42(10)67-69(99-67)53(78)20-16-19-45(74)29-47(76)30-48(77)31-49-33-58(101(91,92)93)70(87)73(90,100-49)71(88)62(83)37(5)22-21-35(3)17-15-18-46(75)32-54(79)36(4)23-26-59(81)98-66/h23-28,35-37,39-43,45-50,53-54,56-58,60,62-70,74-79,83-87,90H,13-22,29-34H2,1-12H3,(H,91,92,93)/b26-23-/t35-,36+,37-,39+,40-,41+,42-,43-,45+,46-,47+,48-,49-,50-,53?,54-,56+,57-,58+,60+,62+,63+,64+,65-,66-,67+,68-,69+,70-,73-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZFWRXACOABOMG-MHJZIYAVSA-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 | NPA023852 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
