Showing NP-Card for (7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione (NP0211511)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-05 09:49:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:43:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0211511 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (7E,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]Octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)
NP0211511
Mrv2104 05272323153D
89 91 0 0 0 0 999 V2000
0.1351 5.2826 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 4.2379 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 4.4529 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 3.4928 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 3.5112 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2080 1.6577 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0491 1.2132 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8496 -0.8430 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3993 0.7148 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6944 3.6946 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 43 1 0 0 0 0
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M END
3D MOL for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)3D SDF for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)
NP0211511
Mrv2104 05272323153D
89 91 0 0 0 0 999 V2000
0.1351 5.2826 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 4.2379 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7187 4.4529 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2388 -3.4077 0.2037 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.2138 0.8304 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 1.8625 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3886 2.8916 0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0
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40 88 1 0 0 0 0
42 89 1 0 0 0 0
M END
> <DATABASE_ID>
NP0211511
> <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@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C34H43NO11/c1-13-9-8-10-14(2)34(46)35-20-12-21(36)23-24(31(43)19(7)32(44)25(23)33(20)45)27(39)15(3)11-22(37)30(42)18(6)29(41)17(5)28(40)16(4)26(13)38/h8-13,16-18,22,26,28-30,37-38,40-44H,1-7H3,(H,35,46)/b9-8+,14-10-,15-11+/t13-,16+,17+,18-,22+,26-,28+,29-,30+/s2
> <INCHI_KEY>
LRXGCMQSLFUIOE-DLWGJZHWNA-N
> <FORMULA>
C34H43NO11
> <MOLECULAR_WEIGHT>
641.714
> <EXACT_MASS>
641.283611209
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
66.98007889786885
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7E,9R,10R,11S,12S,13R,14R,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
> <JCHEM_LOGP>
2.292382865000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.770836082279845
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.634056698019511
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855713164860846
> <JCHEM_POLAR_SURFACE_AREA>
221.91999999999996
> <JCHEM_REFRACTIVITY>
174.21320000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(7E,9R,10R,11S,12S,13R,14R,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)PDB for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0211511 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 0.135 5.283 1.954 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.542 4.238 1.119 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.719 4.453 0.501 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.429 3.493 -0.311 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.759 3.511 -0.493 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.481 2.428 -1.267 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.580 3.053 -2.132 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.042 1.268 -0.382 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.208 1.658 0.351 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.988 0.625 0.569 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.049 1.213 1.991 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.077 -0.927 0.687 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.441 -1.367 0.687 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.301 -1.774 -0.372 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.659 -1.379 -1.809 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.757 -1.816 -0.118 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.194 -0.502 -0.219 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.970 -2.736 -1.103 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.456 -4.187 -1.048 0.00 0.00 C+0 HETATM 20 C UNK 0 0.586 -2.669 -1.004 0.00 0.00 C+0 HETATM 21 O UNK 0 1.057 -1.302 -1.066 0.00 0.00 O+0 HETATM 22 C UNK 0 1.239 -3.408 0.204 0.00 0.00 C+0 HETATM 23 O UNK 0 0.650 -2.951 1.420 0.00 0.00 O+0 HETATM 24 C UNK 0 2.727 -3.150 0.231 0.00 0.00 C+0 HETATM 25 C UNK 0 3.583 -3.361 1.249 0.00 0.00 C+0 HETATM 26 C UNK 0 3.296 -4.169 2.479 0.00 0.00 C+0 HETATM 27 C UNK 0 4.916 -2.657 1.258 0.00 0.00 C+0 HETATM 28 O UNK 0 5.840 -3.041 1.968 0.00 0.00 O+0 HETATM 29 C UNK 0 5.078 -1.422 0.439 0.00 0.00 C+0 HETATM 30 C UNK 0 6.024 -1.445 -0.606 0.00 0.00 C+0 HETATM 31 O UNK 0 6.702 -2.615 -0.827 0.00 0.00 O+0 HETATM 32 C UNK 0 6.226 -0.326 -1.431 0.00 0.00 C+0 HETATM 33 C UNK 0 7.251 -0.330 -2.534 0.00 0.00 C+0 HETATM 34 C UNK 0 5.396 0.791 -1.237 0.00 0.00 C+0 HETATM 35 O UNK 0 5.569 1.848 -2.098 0.00 0.00 O+0 HETATM 36 C UNK 0 4.418 0.815 -0.227 0.00 0.00 C+0 HETATM 37 C UNK 0 4.276 -0.278 0.632 0.00 0.00 C+0 HETATM 38 C UNK 0 3.268 -0.190 1.712 0.00 0.00 C+0 HETATM 39 O UNK 0 3.267 -0.918 2.694 0.00 0.00 O+0 HETATM 40 C UNK 0 2.214 0.830 1.601 0.00 0.00 C+0 HETATM 41 C UNK 0 2.307 1.863 0.761 0.00 0.00 C+0 HETATM 42 N UNK 0 1.389 2.892 0.670 0.00 0.00 N+0 HETATM 43 C UNK 0 0.095 2.886 1.141 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.517 1.893 1.532 0.00 0.00 O+0 HETATM 45 C UNK 0 3.517 1.983 -0.098 0.00 0.00 C+0 HETATM 46 O UNK 0 3.739 3.021 -0.719 0.00 0.00 O+0 HETATM 47 H UNK 0 -0.496 6.167 2.092 0.00 0.00 H+0 HETATM 48 H UNK 0 1.071 5.605 1.488 0.00 0.00 H+0 HETATM 49 H UNK 0 0.359 4.887 2.950 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.200 5.423 0.610 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.846 2.681 -0.742 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.365 4.286 -0.032 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.759 1.973 -1.960 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.087 2.288 -2.730 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.337 3.562 -1.523 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.158 3.793 -2.824 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.405 0.514 -1.085 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.029 2.528 0.749 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.004 0.861 0.175 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.181 0.889 2.571 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.946 0.888 2.527 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.033 2.307 1.987 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.678 -1.230 1.664 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.027 -0.601 0.861 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.670 -2.801 -0.246 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.276 -2.105 -2.532 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.744 -1.361 -1.954 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.249 -0.402 -2.075 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.593 -2.166 0.906 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.235 -0.080 0.666 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.170 -2.353 -2.112 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.478 -4.279 -1.427 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.440 -4.574 -0.025 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.830 -4.835 -1.671 0.00 0.00 H+0 HETATM 75 H UNK 0 0.985 -3.142 -1.911 0.00 0.00 H+0 HETATM 76 H UNK 0 0.284 -0.744 -0.830 0.00 0.00 H+0 HETATM 77 H UNK 0 1.053 -4.483 0.117 0.00 0.00 H+0 HETATM 78 H UNK 0 1.230 -2.259 1.793 0.00 0.00 H+0 HETATM 79 H UNK 0 3.089 -2.640 -0.660 0.00 0.00 H+0 HETATM 80 H UNK 0 3.305 -3.535 3.371 0.00 0.00 H+0 HETATM 81 H UNK 0 2.328 -4.672 2.432 0.00 0.00 H+0 HETATM 82 H UNK 0 4.053 -4.950 2.597 0.00 0.00 H+0 HETATM 83 H UNK 0 7.207 -2.586 -1.658 0.00 0.00 H+0 HETATM 84 H UNK 0 8.171 -0.829 -2.210 0.00 0.00 H+0 HETATM 85 H UNK 0 6.850 -0.843 -3.416 0.00 0.00 H+0 HETATM 86 H UNK 0 7.552 0.682 -2.822 0.00 0.00 H+0 HETATM 87 H UNK 0 5.009 2.603 -1.808 0.00 0.00 H+0 HETATM 88 H UNK 0 1.399 0.715 2.305 0.00 0.00 H+0 HETATM 89 H UNK 0 1.694 3.695 0.122 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 43 CONECT 3 2 4 50 CONECT 4 3 5 51 CONECT 5 4 6 52 CONECT 6 5 7 8 53 CONECT 7 6 54 55 56 CONECT 8 6 9 10 57 CONECT 9 8 58 CONECT 10 8 11 12 59 CONECT 11 10 60 61 62 CONECT 12 10 13 14 63 CONECT 13 12 64 CONECT 14 12 15 16 65 CONECT 15 14 66 67 68 CONECT 16 14 17 18 69 CONECT 17 16 70 CONECT 18 16 19 20 71 CONECT 19 18 72 73 74 CONECT 20 18 21 22 75 CONECT 21 20 76 CONECT 22 20 23 24 77 CONECT 23 22 78 CONECT 24 22 25 79 CONECT 25 24 26 27 CONECT 26 25 80 81 82 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 37 CONECT 30 29 31 32 CONECT 31 30 83 CONECT 32 30 33 34 CONECT 33 32 84 85 86 CONECT 34 32 35 36 CONECT 35 34 87 CONECT 36 34 37 45 CONECT 37 36 38 29 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 88 CONECT 41 40 42 45 CONECT 42 41 43 89 CONECT 43 42 44 2 CONECT 44 43 CONECT 45 41 46 36 CONECT 46 45 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 3 CONECT 51 4 CONECT 52 5 CONECT 53 6 CONECT 54 7 CONECT 55 7 CONECT 56 7 CONECT 57 8 CONECT 58 9 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 11 CONECT 63 12 CONECT 64 13 CONECT 65 14 CONECT 66 15 CONECT 67 15 CONECT 68 15 CONECT 69 16 CONECT 70 17 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 23 CONECT 79 24 CONECT 80 26 CONECT 81 26 CONECT 82 26 CONECT 83 31 CONECT 84 33 CONECT 85 33 CONECT 86 33 CONECT 87 35 CONECT 88 40 CONECT 89 42 MASTER 0 0 0 0 0 0 0 0 89 0 182 0 END 3D PDB for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)SMILES for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)[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@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H] INCHI for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)InChI=1/C34H43NO11/c1-13-9-8-10-14(2)34(46)35-20-12-21(36)23-24(31(43)19(7)32(44)25(23)33(20)45)27(39)15(3)11-22(37)30(42)18(6)29(41)17(5)28(40)16(4)26(13)38/h8-13,16-18,22,26,28-30,37-38,40-44H,1-7H3,(H,35,46)/b9-8+,14-10-,15-11+/t13-,16+,17+,18-,22+,26-,28+,29-,30+/s2 Structure for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione)
3D Structure for NP0211511 ((7e,10r,11s,12s,13r,14r,15r,16s,17s,18e,20z)-2,4,9,10,12,14,16,22-octahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,22,24-octaene-6,26,28-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C34H43NO11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 641.7140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 641.28361 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7E,9R,10R,11S,12S,13R,14R,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7E,9R,10R,11S,12S,13R,14R,15R,16S,17S,18E,20Z)-2,4,9,10,12,14,16-heptahydroxy-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0^{5,27}]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])\C([H])=C(\C2=O)C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C34H43NO11/c1-13-9-8-10-14(2)34(46)35-20-12-21(36)23-24(31(43)19(7)32(44)25(23)33(20)45)27(39)15(3)11-22(37)30(42)18(6)29(41)17(5)28(40)16(4)26(13)38/h8-13,16-18,22,26,28-30,37-38,40-44H,1-7H3,(H,35,46)/b9-8+,14-10-,15-11+/t13-,16+,17+,18-,22+,26-,28+,29-,30+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LRXGCMQSLFUIOE-DLWGJZHWNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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