Showing NP-Card for L681512-4 (NP0003148)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | L681512-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | L681512-4 is found in Fusarium and Fusarium sp. FO-6651. It was first documented in 1999 (PMID: 10656577). Based on a literature review very few articles have been published on [(2S,4R,5R,7R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-{4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl}-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl]oxidanesulfonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003148 (L681512-4)
Mrv1652307012117073D
143147 0 0 0 0 999 V2000
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M END
3D MOL for NP0003148 (L681512-4)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003148 (L681512-4)
Mrv1652307012117073D
143147 0 0 0 0 999 V2000
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41112 1 0 0 0 0
42113 1 0 0 0 0
42114 1 0 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
44117 1 0 0 0 0
45118 1 1 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
47121 1 0 0 0 0
47122 1 0 0 0 0
48123 1 6 0 0 0
49124 1 1 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
56137 1 0 0 0 0
57138 1 0 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003148
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([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(=O)O[C@]1([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[S](=O)(=O)O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(OC2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H82O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h32,35-38,41-43,49,52-53H,9-31H2,1-8H3,(H,54,55,56)/t32-,35-,36-,37-,38+,41-,42+,43+,46+,47-,48-/m1/s1
> <INCHI_KEY>
NUOVIAPJOSFRAJ-KBXBHLSFSA-N
> <FORMULA>
C48H82O12S
> <MOLECULAR_WEIGHT>
883.23
> <EXACT_MASS>
882.552699254
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
100.81622440930056
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S,4R,5R,7R,11R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
4.19
> <JCHEM_LOGP>
6.972309760027475
> <ALOGPS_LOGS>
-6.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.423275839417151
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3615583022218782
> <JCHEM_PKA_STRONGEST_BASIC>
-2.105509770955704
> <JCHEM_POLAR_SURFACE_AREA>
189.42
> <JCHEM_REFRACTIVITY>
233.83690000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4R,5R,7R,11R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003148 (L681512-4)
RDKit 3D
143147 0 0 0 0 0 0 0 0999 V2000
-4.3040 2.6005 -2.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
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50126 1 0
50127 1 0
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55134 1 0
56135 1 0
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56137 1 0
57138 1 0
58139 1 0
58140 1 0
61141 1 0
61142 1 0
61143 1 0
M END
PDB for NP0003148 (L681512-4)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.304 2.600 -2.408 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.757 1.207 -2.510 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.334 0.759 -3.543 0.00 0.00 O+0 HETATM 4 O UNK 0 -4.560 0.341 -1.466 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.984 -1.012 -1.529 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.762 -1.894 -1.543 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.071 -3.012 -2.345 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.302 -2.283 -0.207 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.199 -2.497 0.775 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.991 -3.552 1.810 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.532 -4.008 1.769 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.703 -2.791 1.493 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.322 -2.867 2.036 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.423 -2.941 3.548 0.00 0.00 C+0 HETATM 15 C UNK 0 0.477 -4.054 1.584 0.00 0.00 C+0 HETATM 16 C UNK 0 0.393 -1.555 1.733 0.00 0.00 C+0 HETATM 17 O UNK 0 1.708 -1.597 2.122 0.00 0.00 O+0 HETATM 18 S UNK 0 2.066 -0.644 3.432 0.00 0.00 S+0 HETATM 19 O UNK 0 2.949 -1.465 4.366 0.00 0.00 O+0 HETATM 20 O UNK 0 2.886 0.569 3.099 0.00 0.00 O+0 HETATM 21 O UNK 0 0.692 -0.096 4.227 0.00 0.00 O+0 HETATM 22 C UNK 0 0.302 -1.198 0.288 0.00 0.00 C+0 HETATM 23 O UNK 0 0.939 0.047 0.075 0.00 0.00 O+0 HETATM 24 C UNK 0 2.095 0.174 -0.676 0.00 0.00 C+0 HETATM 25 O UNK 0 2.563 -0.914 -1.162 0.00 0.00 O+0 HETATM 26 C UNK 0 2.799 1.423 -0.947 0.00 0.00 C+0 HETATM 27 C UNK 0 3.787 1.858 0.077 0.00 0.00 C+0 HETATM 28 C UNK 0 4.894 0.847 0.326 0.00 0.00 C+0 HETATM 29 C UNK 0 5.864 1.319 1.350 0.00 0.00 C+0 HETATM 30 C UNK 0 6.954 0.325 1.639 0.00 0.00 C+0 HETATM 31 C UNK 0 7.746 0.027 0.418 0.00 0.00 C+0 HETATM 32 C UNK 0 8.863 -0.954 0.627 0.00 0.00 C+0 HETATM 33 C UNK 0 9.868 -0.456 1.634 0.00 0.00 C+0 HETATM 34 C UNK 0 10.474 0.840 1.201 0.00 0.00 C+0 HETATM 35 C UNK 0 11.177 0.762 -0.160 0.00 0.00 C+0 HETATM 36 C UNK 0 12.276 -0.224 -0.084 0.00 0.00 C+0 HETATM 37 C UNK 0 13.039 -0.460 -1.314 0.00 0.00 C+0 HETATM 38 C UNK 0 13.854 0.546 -1.994 0.00 0.00 C+0 HETATM 39 C UNK 0 13.236 1.784 -2.534 0.00 0.00 C+0 HETATM 40 C UNK 0 14.401 2.528 -3.268 0.00 0.00 C+0 HETATM 41 O UNK 0 13.896 3.701 -3.804 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.126 -1.132 -0.207 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.831 -2.433 0.042 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.312 -3.447 -0.908 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.420 -1.688 0.852 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.202 -0.314 1.478 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.581 0.263 1.245 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.811 -0.116 -0.216 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.282 -0.260 -0.456 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.620 -0.614 -1.862 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.952 1.052 -0.132 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.502 2.217 -0.941 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.275 3.468 -0.511 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.772 3.377 -0.681 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.281 4.768 -1.070 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.424 2.978 0.605 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.106 2.512 -1.710 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.590 4.744 -0.887 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.716 4.248 0.467 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.006 -1.346 -0.501 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.782 -2.549 -0.938 0.00 0.00 C+0 HETATM 62 H UNK 0 -3.190 2.594 -2.364 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.678 3.157 -3.290 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.687 3.141 -1.518 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.469 -1.145 -2.542 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.951 -1.302 -2.033 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.017 -3.850 -1.860 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.669 -4.419 1.651 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.141 -3.074 2.798 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.475 -4.796 1.013 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.346 -4.468 2.760 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.204 -1.946 2.056 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.111 -2.172 3.949 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.738 -3.961 3.898 0.00 0.00 H+0 HETATM 75 H UNK 0 0.608 -2.827 3.943 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.099 -4.848 1.103 0.00 0.00 H+0 HETATM 77 H UNK 0 1.309 -3.650 0.937 0.00 0.00 H+0 HETATM 78 H UNK 0 1.029 -4.547 2.439 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.151 -0.791 2.325 0.00 0.00 H+0 HETATM 80 H UNK 0 0.601 0.869 4.199 0.00 0.00 H+0 HETATM 81 H UNK 0 0.913 -1.957 -0.277 0.00 0.00 H+0 HETATM 82 H UNK 0 2.079 2.275 -1.078 0.00 0.00 H+0 HETATM 83 H UNK 0 3.336 1.346 -1.919 0.00 0.00 H+0 HETATM 84 H UNK 0 3.304 2.221 0.983 0.00 0.00 H+0 HETATM 85 H UNK 0 4.321 2.755 -0.355 0.00 0.00 H+0 HETATM 86 H UNK 0 5.356 0.525 -0.615 0.00 0.00 H+0 HETATM 87 H UNK 0 4.378 -0.061 0.751 0.00 0.00 H+0 HETATM 88 H UNK 0 6.289 2.329 1.090 0.00 0.00 H+0 HETATM 89 H UNK 0 5.354 1.508 2.340 0.00 0.00 H+0 HETATM 90 H UNK 0 6.490 -0.647 1.970 0.00 0.00 H+0 HETATM 91 H UNK 0 7.574 0.638 2.511 0.00 0.00 H+0 HETATM 92 H UNK 0 7.071 -0.409 -0.351 0.00 0.00 H+0 HETATM 93 H UNK 0 8.136 0.965 -0.043 0.00 0.00 H+0 HETATM 94 H UNK 0 8.421 -1.904 1.034 0.00 0.00 H+0 HETATM 95 H UNK 0 9.330 -1.179 -0.331 0.00 0.00 H+0 HETATM 96 H UNK 0 10.631 -1.222 1.786 0.00 0.00 H+0 HETATM 97 H UNK 0 9.360 -0.247 2.623 0.00 0.00 H+0 HETATM 98 H UNK 0 11.206 1.184 1.982 0.00 0.00 H+0 HETATM 99 H UNK 0 9.655 1.603 1.151 0.00 0.00 H+0 HETATM 100 H UNK 0 11.498 1.787 -0.387 0.00 0.00 H+0 HETATM 101 H UNK 0 10.418 0.411 -0.909 0.00 0.00 H+0 HETATM 102 H UNK 0 11.848 -1.209 0.305 0.00 0.00 H+0 HETATM 103 H UNK 0 12.953 0.075 0.779 0.00 0.00 H+0 HETATM 104 H UNK 0 13.729 -1.362 -1.124 0.00 0.00 H+0 HETATM 105 H UNK 0 12.339 -0.936 -2.096 0.00 0.00 H+0 HETATM 106 H UNK 0 14.733 0.845 -1.330 0.00 0.00 H+0 HETATM 107 H UNK 0 14.318 0.018 -2.905 0.00 0.00 H+0 HETATM 108 H UNK 0 12.902 2.512 -1.751 0.00 0.00 H+0 HETATM 109 H UNK 0 12.449 1.604 -3.260 0.00 0.00 H+0 HETATM 110 H UNK 0 14.792 1.842 -4.030 0.00 0.00 H+0 HETATM 111 H UNK 0 15.166 2.785 -2.527 0.00 0.00 H+0 HETATM 112 H UNK 0 14.497 4.468 -3.654 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.059 -1.016 -1.322 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.595 -0.255 0.235 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.740 -4.445 -0.850 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.562 -3.069 -1.944 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.211 -3.553 -0.914 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.230 -2.162 1.439 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.447 0.267 0.950 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.046 -0.383 2.570 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.487 1.361 1.370 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.319 -0.185 1.919 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.452 0.745 -0.803 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.749 -0.984 0.283 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.076 -1.616 -1.999 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.749 -0.422 -2.511 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.417 0.083 -2.260 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.950 1.257 0.960 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.046 0.906 -0.385 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.756 2.107 -2.032 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.431 2.450 -0.914 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.038 5.504 -0.290 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.883 5.041 -2.066 0.00 0.00 H+0 HETATM 134 H UNK 0 -12.391 4.686 -1.147 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.140 3.772 0.943 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.964 2.018 0.470 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.673 2.842 1.382 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.926 1.991 -1.558 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.565 4.720 -1.292 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.142 5.685 -1.018 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.167 -3.470 -0.690 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.901 -2.610 -2.040 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.715 -2.705 -0.370 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 60 65 CONECT 6 5 7 8 66 CONECT 7 6 67 CONECT 8 6 9 43 CONECT 9 8 10 45 CONECT 10 9 11 68 69 CONECT 11 10 12 70 71 CONECT 12 11 13 43 72 CONECT 13 12 14 15 16 CONECT 14 13 73 74 75 CONECT 15 13 76 77 78 CONECT 16 13 17 22 79 CONECT 17 16 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 80 CONECT 22 16 23 42 81 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 82 83 CONECT 27 26 28 84 85 CONECT 28 27 29 86 87 CONECT 29 28 30 88 89 CONECT 30 29 31 90 91 CONECT 31 30 32 92 93 CONECT 32 31 33 94 95 CONECT 33 32 34 96 97 CONECT 34 33 35 98 99 CONECT 35 34 36 100 101 CONECT 36 35 37 102 103 CONECT 37 36 38 104 105 CONECT 38 37 39 106 107 CONECT 39 38 40 108 109 CONECT 40 39 41 110 111 CONECT 41 40 112 CONECT 42 22 43 113 114 CONECT 43 42 44 8 12 CONECT 44 43 115 116 117 CONECT 45 9 46 60 118 CONECT 46 45 47 119 120 CONECT 47 46 48 121 122 CONECT 48 47 49 60 123 CONECT 49 48 50 51 124 CONECT 50 49 125 126 127 CONECT 51 49 52 128 129 CONECT 52 51 53 130 131 CONECT 53 52 54 58 59 CONECT 54 53 55 56 57 CONECT 55 54 132 133 134 CONECT 56 54 135 136 137 CONECT 57 54 138 CONECT 58 53 59 139 140 CONECT 59 58 53 CONECT 60 48 61 5 45 CONECT 61 60 141 142 143 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 5 CONECT 66 6 CONECT 67 7 CONECT 68 10 CONECT 69 10 CONECT 70 11 CONECT 71 11 CONECT 72 12 CONECT 73 14 CONECT 74 14 CONECT 75 14 CONECT 76 15 CONECT 77 15 CONECT 78 15 CONECT 79 16 CONECT 80 21 CONECT 81 22 CONECT 82 26 CONECT 83 26 CONECT 84 27 CONECT 85 27 CONECT 86 28 CONECT 87 28 CONECT 88 29 CONECT 89 29 CONECT 90 30 CONECT 91 30 CONECT 92 31 CONECT 93 31 CONECT 94 32 CONECT 95 32 CONECT 96 33 CONECT 97 33 CONECT 98 34 CONECT 99 34 CONECT 100 35 CONECT 101 35 CONECT 102 36 CONECT 103 36 CONECT 104 37 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 42 CONECT 114 42 CONECT 115 44 CONECT 116 44 CONECT 117 44 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 47 CONECT 122 47 CONECT 123 48 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 52 CONECT 131 52 CONECT 132 55 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 56 CONECT 137 56 CONECT 138 57 CONECT 139 58 CONECT 140 58 CONECT 141 61 CONECT 142 61 CONECT 143 61 MASTER 0 0 0 0 0 0 0 0 143 0 294 0 END SMILES for NP0003148 (L681512-4)[H]OC([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(=O)O[C@]1([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[S](=O)(=O)O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(OC2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O[H])C([H])([H])[H] INCHI for NP0003148 (L681512-4)InChI=1S/C48H82O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h32,35-38,41-43,49,52-53H,9-31H2,1-8H3,(H,54,55,56)/t32-,35-,36-,37-,38+,41-,42+,43+,46+,47-,48-/m1/s1 3D Structure for NP0003148 (L681512-4) | 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| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S,4R,5R,7R,11R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,4R,5R,7R,11R,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(CO1)C(C)(C)O)[C@H]1CCC2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCCO)[C@H](OS(O)(=O)=O)C(C)(C)[C@@H]1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H82O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h32,35-38,41-43,49,52-53H,9-31H2,1-8H3,(H,54,55,56)/t32?,35-,36?,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NUOVIAPJOSFRAJ-KBXBHLSFSA-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 | NPA018109 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8571334 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10395895 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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