Showing NP-Card for (1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone (NP0224643)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-06 03:07:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:47:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0224643 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on (1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]Triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)
NP0224643
Mrv2104 05272323193D
88 91 0 0 0 0 999 V2000
0.7064 6.2886 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 4.8147 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 3.9014 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 4.0922 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 3.0791 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 3.0951 0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4855 3.2982 2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 1.8492 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8562 1.9767 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 0.4409 0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2085 0.0621 1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -0.6240 -0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4476 -0.8054 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 -2.0026 -0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2396 -2.8543 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7214 -2.8525 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -2.7099 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -2.6233 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8767 -1.5315 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5004 -0.4033 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5648 -0.5533 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0646 0.8666 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 1.9615 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0549 1.0064 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3929 -0.7542 -2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3347 3.4627 -1.0326 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1786 4.2172 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 4.2971 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2611 6.6165 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
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12 14 1 0 0 0 0
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14 16 1 0 0 0 0
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47 88 1 0 0 0 0
M END
3D MOL for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)3D SDF for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)
NP0224643
Mrv2104 05272323193D
88 91 0 0 0 0 999 V2000
0.7064 6.2886 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 4.8147 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 3.9014 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5914 4.0922 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3991 3.0791 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 3.0951 0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4855 3.2982 2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 1.8492 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8562 1.9767 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 0.4409 0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1585 -0.6240 -0.6073 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5569 -2.0026 -0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.3535 -1.5032 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 -0.4367 -0.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -2.8543 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7214 -2.8525 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -2.7099 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 -2.6233 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -2.5978 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5004 -0.4033 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5648 -0.5533 2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0646 0.8666 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6457 1.9615 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0549 1.0064 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -0.1238 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 0.0745 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 -0.7542 -2.7253 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3347 3.4627 -1.0326 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1786 4.2172 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 4.2971 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5301 2.3430 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5063 -3.9801 -1.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9825 -3.9332 -0.9819 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7596 -5.0748 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 6.7986 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2611 6.6165 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
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47 87 1 0 0 0 0
47 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0224643
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(/[H])\C(\[H])=C([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@@]1([H])OC(=O)[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/b9-8+,14-10+,15-11+/t13-,16+,18+,19-,20+,26-,28-,29+,33+/s2
> <INCHI_KEY>
OPAMTDKYMHWYPP-UALYYACANA-N
> <FORMULA>
C35H41NO11
> <MOLECULAR_WEIGHT>
651.709
> <EXACT_MASS>
651.267961144
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
68.00906355416122
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone
> <JCHEM_LOGP>
3.25450211
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.773743898869822
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.637011060916855
> <JCHEM_PKA_STRONGEST_BASIC>
-2.985571573409718
> <JCHEM_POLAR_SURFACE_AREA>
207.75999999999996
> <JCHEM_REFRACTIVITY>
175.5994
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)PDB for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0224643 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 0.706 6.289 -0.004 0.00 0.00 C+0 HETATM 2 C UNK 0 0.809 4.815 0.170 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.159 3.901 0.378 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.591 4.092 0.386 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.399 3.079 0.735 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.911 3.095 0.684 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.486 3.298 2.084 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.457 1.849 -0.086 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.856 1.977 -0.349 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.193 0.441 0.538 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.208 0.062 1.624 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.159 -0.624 -0.607 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.448 -0.805 -1.193 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.557 -2.003 -0.171 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.644 -3.014 0.212 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.607 -2.553 -1.285 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.606 -1.520 -1.533 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.354 -1.503 -1.021 0.00 0.00 C+0 HETATM 19 O UNK 0 0.243 -0.437 -0.897 0.00 0.00 O+0 HETATM 20 C UNK 0 0.240 -2.854 -0.661 0.00 0.00 C+0 HETATM 21 C UNK 0 1.721 -2.853 -0.971 0.00 0.00 C+0 HETATM 22 C UNK 0 2.736 -2.710 -0.096 0.00 0.00 C+0 HETATM 23 C UNK 0 2.639 -2.623 1.397 0.00 0.00 C+0 HETATM 24 C UNK 0 4.113 -2.598 -0.689 0.00 0.00 C+0 HETATM 25 O UNK 0 4.580 -3.428 -1.455 0.00 0.00 O+0 HETATM 26 C UNK 0 4.875 -1.397 -0.273 0.00 0.00 C+0 HETATM 27 C UNK 0 5.877 -1.532 0.700 0.00 0.00 C+0 HETATM 28 O UNK 0 6.186 -2.788 1.146 0.00 0.00 O+0 HETATM 29 C UNK 0 6.500 -0.403 1.260 0.00 0.00 C+0 HETATM 30 C UNK 0 7.565 -0.553 2.313 0.00 0.00 C+0 HETATM 31 C UNK 0 6.065 0.867 0.847 0.00 0.00 C+0 HETATM 32 O UNK 0 6.646 1.962 1.437 0.00 0.00 O+0 HETATM 33 C UNK 0 5.055 1.006 -0.121 0.00 0.00 C+0 HETATM 34 C UNK 0 4.506 -0.124 -0.725 0.00 0.00 C+0 HETATM 35 C UNK 0 3.570 0.075 -1.847 0.00 0.00 C+0 HETATM 36 O UNK 0 3.393 -0.754 -2.725 0.00 0.00 O+0 HETATM 37 C UNK 0 2.813 1.333 -1.872 0.00 0.00 C+0 HETATM 38 C UNK 0 3.197 2.391 -1.147 0.00 0.00 C+0 HETATM 39 N UNK 0 2.335 3.463 -1.033 0.00 0.00 N+0 HETATM 40 C UNK 0 2.179 4.217 0.122 0.00 0.00 C+0 HETATM 41 O UNK 0 2.930 4.297 1.079 0.00 0.00 O+0 HETATM 42 C UNK 0 4.530 2.343 -0.472 0.00 0.00 C+0 HETATM 43 O UNK 0 5.206 3.336 -0.228 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.506 -3.980 -1.385 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.373 -3.939 -2.806 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.982 -3.933 -0.982 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.760 -5.075 -1.652 0.00 0.00 C+0 HETATM 48 H UNK 0 1.133 6.799 0.867 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.327 6.627 -0.119 0.00 0.00 H+0 HETATM 50 H UNK 0 1.261 6.617 -0.889 0.00 0.00 H+0 HETATM 51 H UNK 0 0.153 2.868 0.544 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.003 5.044 0.068 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.943 2.155 1.089 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.226 3.978 0.107 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.218 4.291 2.470 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.577 3.239 2.075 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.096 2.567 2.801 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.973 1.882 -1.070 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.011 2.862 -0.725 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.197 0.444 0.993 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.197 -0.149 1.206 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.878 -0.827 2.170 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.334 0.846 2.372 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.535 -0.207 -1.405 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.921 0.052 -1.136 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.929 -1.823 0.711 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.207 -3.344 -0.669 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.213 -3.895 0.693 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.363 -2.594 0.920 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.178 -2.618 -2.218 0.00 0.00 H+0 HETATM 71 H UNK 0 0.071 -2.971 0.416 0.00 0.00 H+0 HETATM 72 H UNK 0 1.972 -2.904 -2.033 0.00 0.00 H+0 HETATM 73 H UNK 0 3.411 -3.245 1.866 0.00 0.00 H+0 HETATM 74 H UNK 0 1.683 -2.981 1.784 0.00 0.00 H+0 HETATM 75 H UNK 0 2.770 -1.591 1.737 0.00 0.00 H+0 HETATM 76 H UNK 0 7.127 -2.824 1.385 0.00 0.00 H+0 HETATM 77 H UNK 0 7.931 0.405 2.692 0.00 0.00 H+0 HETATM 78 H UNK 0 8.429 -1.084 1.897 0.00 0.00 H+0 HETATM 79 H UNK 0 7.173 -1.115 3.167 0.00 0.00 H+0 HETATM 80 H UNK 0 6.280 2.783 1.035 0.00 0.00 H+0 HETATM 81 H UNK 0 1.889 1.301 -2.438 0.00 0.00 H+0 HETATM 82 H UNK 0 1.512 3.430 -1.627 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.087 -4.944 -1.071 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.443 -3.024 -3.127 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.025 -4.107 0.102 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.328 -6.043 -1.378 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.740 -4.991 -2.744 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.808 -5.089 -1.344 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 40 CONECT 3 2 4 51 CONECT 4 3 5 52 CONECT 5 4 6 53 CONECT 6 5 7 8 54 CONECT 7 6 55 56 57 CONECT 8 6 9 10 58 CONECT 9 8 59 CONECT 10 8 11 12 60 CONECT 11 10 61 62 63 CONECT 12 10 13 14 64 CONECT 13 12 65 CONECT 14 12 15 16 66 CONECT 15 14 67 68 69 CONECT 16 14 17 46 70 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 44 71 CONECT 21 20 22 72 CONECT 22 21 23 24 CONECT 23 22 73 74 75 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 34 CONECT 27 26 28 29 CONECT 28 27 76 CONECT 29 27 30 31 CONECT 30 29 77 78 79 CONECT 31 29 32 33 CONECT 32 31 80 CONECT 33 31 34 42 CONECT 34 33 35 26 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 81 CONECT 38 37 39 42 CONECT 39 38 40 82 CONECT 40 39 41 2 CONECT 41 40 CONECT 42 38 43 33 CONECT 43 42 CONECT 44 20 45 46 83 CONECT 45 44 84 CONECT 46 44 47 16 85 CONECT 47 46 86 87 88 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 3 CONECT 52 4 CONECT 53 5 CONECT 54 6 CONECT 55 7 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 9 CONECT 60 10 CONECT 61 11 CONECT 62 11 CONECT 63 11 CONECT 64 12 CONECT 65 13 CONECT 66 14 CONECT 67 15 CONECT 68 15 CONECT 69 15 CONECT 70 16 CONECT 71 20 CONECT 72 21 CONECT 73 23 CONECT 74 23 CONECT 75 23 CONECT 76 28 CONECT 77 30 CONECT 78 30 CONECT 79 30 CONECT 80 32 CONECT 81 37 CONECT 82 39 CONECT 83 44 CONECT 84 45 CONECT 85 46 CONECT 86 47 CONECT 87 47 CONECT 88 47 MASTER 0 0 0 0 0 0 0 0 88 0 182 0 END 3D PDB for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)SMILES for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(/[H])\C(\[H])=C([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@@]1([H])OC(=O)[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H] INCHI for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)InChI=1/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/b9-8+,14-10+,15-11+/t13-,16+,18+,19-,20+,26-,28-,29+,33+/s2 Structure for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone)
3D Structure for NP0224643 ((1r,2e,16e,18e,20s,21s,22r,23s,24r,25r,28r,29s)-6,8,15,21,23,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1⁹,¹³.0⁵,¹⁰]triaconta-2,5,7,9,12,14,16,18-octaene-4,11,27,30-tetrone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C35H41NO11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 651.7090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 651.26796 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2E,16E,18E,20S,21S,22R,23S,24R,25R,28R,29S)-6,8,21,23,28-pentahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.1^{9,13}.0^{5,10}]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(/[H])\C(\[H])=C([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@@]1([H])OC(=O)[C@]([H])(\C([H])=C(\C2=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/b9-8+,14-10+,15-11+/t13-,16+,18+,19-,20+,26-,28-,29+,33+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OPAMTDKYMHWYPP-UALYYACANA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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