Showing NP-Card for Hibarimicin I (NP0004166)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:39:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hibarimicin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 5-{[(2S,6R)-5-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-15-(7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-9-{[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl)-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0²,⁸.0⁴,⁹.0¹³,¹⁸]Nonadeca-1(11),12,15,18-tetraene-10,14,17-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Hibarimicin I is found in Microbispora, Microbispora rosea and Microbispora rosea subsp. hibaria. Based on a literature review very few articles have been published on 5-{[(2S,6R)-5-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-15-(7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-9-{[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl)-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0²,⁸.0⁴,⁹.0¹³,¹⁸]Nonadeca-1(11),12,15,18-tetraene-10,14,17-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004166 (Hibarimicin I)
Mrv1652307012117503D
212225 0 0 0 0 999 V2000
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105 33 1 0 0 0 0
55 41 1 0 0 0 0
64 59 1 0 0 0 0
89 70 1 0 0 0 0
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16133 1 6 0 0 0
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18135 1 6 0 0 0
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21137 1 0 0 0 0
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22139 1 6 0 0 0
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27144 1 0 0 0 0
27145 1 0 0 0 0
27146 1 0 0 0 0
29147 1 1 0 0 0
30148 1 0 0 0 0
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32150 1 0 0 0 0
36151 1 0 0 0 0
36152 1 0 0 0 0
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101209 1 0 0 0 0
104210 1 0 0 0 0
107211 1 0 0 0 0
112212 1 0 0 0 0
M END
3D MOL for NP0004166 (Hibarimicin I)
RDKit 3D
212225 0 0 0 0 0 0 0 0999 V2000
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44159 1 0
49160 1 0
53161 1 0
60162 1 0
61163 1 6
62164 1 1
65165 1 0
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66167 1 0
66168 1 0
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67171 1 0
68172 1 6
70173 1 6
71174 1 0
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73178 1 1
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76180 1 0
76181 1 0
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80184 1 0
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90196 1 1
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92198 1 6
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95200 1 0
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99205 1 0
100206 1 1
101207 1 0
101208 1 0
101209 1 0
104210 1 0
107211 1 0
112212 1 0
M END
3D SDF for NP0004166 (Hibarimicin I)
Mrv1652307012117503D
212225 0 0 0 0 999 V2000
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80184 1 0 0 0 0
82185 1 0 0 0 0
82186 1 0 0 0 0
82187 1 0 0 0 0
84188 1 6 0 0 0
85189 1 0 0 0 0
85190 1 0 0 0 0
85191 1 0 0 0 0
87192 1 1 0 0 0
88193 1 0 0 0 0
88194 1 0 0 0 0
88195 1 0 0 0 0
90196 1 1 0 0 0
91197 1 0 0 0 0
92198 1 6 0 0 0
94199 1 6 0 0 0
95200 1 0 0 0 0
95201 1 0 0 0 0
96202 1 6 0 0 0
97203 1 0 0 0 0
98204 1 6 0 0 0
99205 1 0 0 0 0
100206 1 1 0 0 0
101207 1 0 0 0 0
101208 1 0 0 0 0
101209 1 0 0 0 0
104210 1 0 0 0 0
107211 1 0 0 0 0
112212 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004166
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@@]4(O[H])[C@@]([H])(C([H])([H])C3=C([H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1C1=C(OC([H])([H])[H])C(=O)C2=C(O[H])C3=C(C(O[H])=C2C1=O)C(=O)[C@]1(O[H])[C@]2([H])[C@@]3([H])O[C@@]1(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])[C@]4(O[H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H100O35/c1-12-18-73(95)71(110-39-16-14-34(79)25(3)102-39)61(91)64(108-41-22-35(80)53(83)27(5)104-41)33-21-31-20-32-45(55(85)44(31)69(93)76(33,73)97)56(86)49(67(101-11)63(32)99-9)48-57(87)46-47(60(90)66(48)100-10)58(88)50-51(59(46)89)70(94)77(98)52-65(50)112-74(77,19-13-2)72(62(92)68(52)109-42-23-36(81)54(84)28(6)105-42)111-40-17-15-37(26(4)103-40)107-43-24-38(82)75(96,29(7)78)30(8)106-43/h20,25-28,30,33-43,52-54,61-62,64-65,68,71-72,79-86,88-89,91-92,95-98H,12-19,21-24H2,1-11H3/t25-,26-,27+,28+,30-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43+,52-,53+,54+,61-,62+,64+,65+,68+,71-,72+,73-,74+,75-,76+,77-/m1/s1
> <INCHI_KEY>
DWVTVJUNKUSADX-LODFJEPCSA-N
> <FORMULA>
C77H100O35
> <MOLECULAR_WEIGHT>
1585.612
> <EXACT_MASS>
1584.60451492
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
212
> <JCHEM_AVERAGE_POLARIZABILITY>
166.35888125847487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5S,6S,7S,8R,9S)-15-[(6aS,7S,8R,9R,10R,10aR)-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-9-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-5-{[(2S,5S,6R)-5-{[(2R,4S,5S,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
2.8000971363333305
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.391964213921388
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.823225226051089
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8934670292356914
> <JCHEM_POLAR_SURFACE_AREA>
538.2500000000002
> <JCHEM_REFRACTIVITY>
377.93889999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,6S,7S,8R,9S)-15-[(6aS,7S,8R,9R,10R,10aR)-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-9-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-5-{[(2S,5S,6R)-5-{[(2R,4S,5S,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004166 (Hibarimicin I)
RDKit 3D
212225 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0004166 (Hibarimicin I)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 -11.657 -3.603 -1.290 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.184 -3.401 -1.112 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.849 -2.315 -0.174 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.179 -0.915 -0.423 0.00 0.00 C+0 HETATM 5 O UNK 0 -9.529 -0.575 -1.649 0.00 0.00 O+0 HETATM 6 C UNK 0 -11.491 -0.312 -0.395 0.00 0.00 C+0 HETATM 7 O UNK 0 -12.582 -0.845 -1.008 0.00 0.00 O+0 HETATM 8 C UNK 0 -13.755 -0.827 -0.249 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.727 0.256 -0.726 0.00 0.00 C+0 HETATM 10 C UNK 0 -16.073 -0.071 -0.077 0.00 0.00 C+0 HETATM 11 C UNK 0 -16.580 -1.378 -0.649 0.00 0.00 C+0 HETATM 12 O UNK 0 -17.551 -1.981 0.146 0.00 0.00 O+0 HETATM 13 C UNK 0 -15.421 -2.312 -0.956 0.00 0.00 C+0 HETATM 14 C UNK 0 -15.166 -2.371 -2.438 0.00 0.00 C+0 HETATM 15 O UNK 0 -14.316 -2.047 -0.186 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.316 1.110 -1.069 0.00 0.00 C+0 HETATM 17 O UNK 0 -10.796 0.920 -2.315 0.00 0.00 O+0 HETATM 18 C UNK 0 -10.539 1.944 -0.136 0.00 0.00 C+0 HETATM 19 O UNK 0 -11.306 2.445 0.889 0.00 0.00 O+0 HETATM 20 C UNK 0 -11.397 3.833 0.834 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.843 4.234 0.552 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.948 5.734 0.375 0.00 0.00 C+0 HETATM 23 O UNK 0 -14.085 6.163 1.047 0.00 0.00 O+0 HETATM 24 C UNK 0 -11.758 6.423 1.019 0.00 0.00 C+0 HETATM 25 O UNK 0 -12.018 7.747 1.339 0.00 0.00 O+0 HETATM 26 C UNK 0 -11.407 5.658 2.280 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.323 6.471 2.988 0.00 0.00 C+0 HETATM 28 O UNK 0 -10.866 4.450 1.939 0.00 0.00 O+0 HETATM 29 C UNK 0 -9.240 1.311 0.311 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.158 1.556 -0.696 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.892 0.929 -0.307 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.713 1.456 -0.764 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.494 0.949 -0.437 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.382 1.595 -0.953 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.469 2.712 -1.797 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.492 3.979 -1.156 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.134 1.125 -0.623 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.019 1.804 -1.159 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.469 1.486 -2.401 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.024 0.038 0.204 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.683 -0.371 0.546 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.234 0.001 1.746 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.062 0.751 2.618 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.939 2.164 2.665 0.00 0.00 C+0 HETATM 45 C UNK 0 1.114 -0.348 2.178 0.00 0.00 C+0 HETATM 46 O UNK 0 1.452 0.038 3.317 0.00 0.00 O+0 HETATM 47 C UNK 0 2.010 -1.111 1.317 0.00 0.00 C+0 HETATM 48 C UNK 0 3.317 -1.418 1.674 0.00 0.00 C+0 HETATM 49 O UNK 0 3.787 -1.041 2.899 0.00 0.00 O+0 HETATM 50 C UNK 0 4.138 -2.108 0.785 0.00 0.00 C+0 HETATM 51 C UNK 0 3.699 -2.504 -0.444 0.00 0.00 C+0 HETATM 52 C UNK 0 2.411 -2.204 -0.802 0.00 0.00 C+0 HETATM 53 O UNK 0 1.865 -2.548 -2.005 0.00 0.00 O+0 HETATM 54 C UNK 0 1.571 -1.509 0.075 0.00 0.00 C+0 HETATM 55 C UNK 0 0.204 -1.130 -0.304 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.181 -1.514 -1.453 0.00 0.00 O+0 HETATM 57 C UNK 0 4.631 -3.246 -1.337 0.00 0.00 C+0 HETATM 58 O UNK 0 4.218 -3.712 -2.405 0.00 0.00 O+0 HETATM 59 C UNK 0 6.008 -3.367 -0.855 0.00 0.00 C+0 HETATM 60 O UNK 0 6.788 -4.234 -1.579 0.00 0.00 O+0 HETATM 61 C UNK 0 5.991 -3.695 0.628 0.00 0.00 C+0 HETATM 62 C UNK 0 5.546 -2.353 1.158 0.00 0.00 C+0 HETATM 63 O UNK 0 6.273 -1.407 0.431 0.00 0.00 O+0 HETATM 64 C UNK 0 6.700 -1.969 -0.755 0.00 0.00 C+0 HETATM 65 C UNK 0 6.267 -1.239 -1.961 0.00 0.00 C+0 HETATM 66 C UNK 0 6.714 0.162 -2.136 0.00 0.00 C+0 HETATM 67 C UNK 0 6.122 0.635 -3.477 0.00 0.00 C+0 HETATM 68 C UNK 0 8.147 -2.277 -0.590 0.00 0.00 C+0 HETATM 69 O UNK 0 8.975 -1.198 -0.701 0.00 0.00 O+0 HETATM 70 C UNK 0 10.203 -1.535 -1.264 0.00 0.00 C+0 HETATM 71 C UNK 0 10.414 -0.925 -2.591 0.00 0.00 C+0 HETATM 72 C UNK 0 11.197 0.347 -2.481 0.00 0.00 C+0 HETATM 73 C UNK 0 11.011 0.958 -1.084 0.00 0.00 C+0 HETATM 74 O UNK 0 11.545 2.072 -0.924 0.00 0.00 O+0 HETATM 75 C UNK 0 12.062 3.188 -0.763 0.00 0.00 C+0 HETATM 76 C UNK 0 12.891 3.359 0.553 0.00 0.00 C+0 HETATM 77 C UNK 0 13.217 4.805 0.736 0.00 0.00 C+0 HETATM 78 O UNK 0 12.053 5.471 1.107 0.00 0.00 O+0 HETATM 79 C UNK 0 13.687 5.454 -0.548 0.00 0.00 C+0 HETATM 80 O UNK 0 13.633 6.846 -0.447 0.00 0.00 O+0 HETATM 81 C UNK 0 15.151 5.093 -0.650 0.00 0.00 C+0 HETATM 82 C UNK 0 16.206 6.128 -0.498 0.00 0.00 C+0 HETATM 83 O UNK 0 15.495 3.946 -0.860 0.00 0.00 O+0 HETATM 84 C UNK 0 13.007 4.981 -1.779 0.00 0.00 C+0 HETATM 85 C UNK 0 13.805 5.433 -3.020 0.00 0.00 C+0 HETATM 86 O UNK 0 12.916 3.609 -1.805 0.00 0.00 O+0 HETATM 87 C UNK 0 11.477 -0.055 -0.034 0.00 0.00 C+0 HETATM 88 C UNK 0 10.756 0.266 1.248 0.00 0.00 C+0 HETATM 89 O UNK 0 11.252 -1.353 -0.374 0.00 0.00 O+0 HETATM 90 C UNK 0 8.269 -2.766 0.892 0.00 0.00 C+0 HETATM 91 O UNK 0 7.908 -1.792 1.774 0.00 0.00 O+0 HETATM 92 C UNK 0 7.401 -4.014 1.023 0.00 0.00 C+0 HETATM 93 O UNK 0 7.609 -4.543 2.256 0.00 0.00 O+0 HETATM 94 C UNK 0 8.356 -5.715 2.206 0.00 0.00 C+0 HETATM 95 C UNK 0 9.623 -5.495 3.023 0.00 0.00 C+0 HETATM 96 C UNK 0 10.483 -6.719 2.885 0.00 0.00 C+0 HETATM 97 O UNK 0 11.083 -7.090 4.081 0.00 0.00 O+0 HETATM 98 C UNK 0 9.749 -7.850 2.222 0.00 0.00 C+0 HETATM 99 O UNK 0 10.434 -9.033 2.570 0.00 0.00 O+0 HETATM 100 C UNK 0 8.309 -7.971 2.636 0.00 0.00 C+0 HETATM 101 C UNK 0 7.602 -8.707 1.485 0.00 0.00 C+0 HETATM 102 O UNK 0 7.669 -6.743 2.801 0.00 0.00 O+0 HETATM 103 C UNK 0 -3.155 -0.618 0.722 0.00 0.00 C+0 HETATM 104 O UNK 0 -3.006 -1.694 1.535 0.00 0.00 O+0 HETATM 105 C UNK 0 -4.421 -0.144 0.389 0.00 0.00 C+0 HETATM 106 C UNK 0 -5.602 -0.725 0.885 0.00 0.00 C+0 HETATM 107 O UNK 0 -5.497 -1.803 1.692 0.00 0.00 O+0 HETATM 108 C UNK 0 -6.840 -0.170 0.524 0.00 0.00 C+0 HETATM 109 C UNK 0 -8.106 -0.704 1.038 0.00 0.00 C+0 HETATM 110 O UNK 0 -8.060 -1.689 1.802 0.00 0.00 O+0 HETATM 111 C UNK 0 -9.384 -0.124 0.691 0.00 0.00 C+0 HETATM 112 O UNK 0 -10.251 -0.178 1.807 0.00 0.00 O+0 HETATM 113 H UNK 0 -12.087 -3.132 -2.172 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.208 -3.468 -0.336 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.825 -4.736 -1.478 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.792 -4.404 -0.733 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.659 -3.311 -2.100 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.036 -2.626 0.907 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.678 -2.333 -0.172 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.779 -1.167 -1.820 0.00 0.00 H+0 HETATM 121 H UNK 0 -11.741 0.004 0.675 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.458 -0.468 0.770 0.00 0.00 H+0 HETATM 123 H UNK 0 -14.877 0.261 -1.802 0.00 0.00 H+0 HETATM 124 H UNK 0 -14.418 1.202 -0.274 0.00 0.00 H+0 HETATM 125 H UNK 0 -16.769 0.775 -0.236 0.00 0.00 H+0 HETATM 126 H UNK 0 -15.880 -0.227 0.999 0.00 0.00 H+0 HETATM 127 H UNK 0 -17.056 -1.136 -1.620 0.00 0.00 H+0 HETATM 128 H UNK 0 -18.461 -1.626 -0.028 0.00 0.00 H+0 HETATM 129 H UNK 0 -15.773 -3.331 -0.642 0.00 0.00 H+0 HETATM 130 H UNK 0 -14.145 -2.048 -2.689 0.00 0.00 H+0 HETATM 131 H UNK 0 -15.275 -3.411 -2.864 0.00 0.00 H+0 HETATM 132 H UNK 0 -15.934 -1.771 -3.011 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.320 1.570 -1.194 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.271 1.474 -2.972 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.202 2.857 -0.743 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.813 4.243 -0.047 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.527 3.890 1.333 0.00 0.00 H+0 HETATM 138 H UNK 0 -13.081 3.787 -0.440 0.00 0.00 H+0 HETATM 139 H UNK 0 -13.011 6.040 -0.679 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.531 5.436 1.547 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.860 6.406 0.364 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.782 7.900 1.918 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.278 5.558 2.967 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.777 7.242 3.647 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.712 5.826 3.640 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.728 7.006 2.214 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.939 1.863 1.238 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.440 1.408 -1.751 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.972 2.688 -0.640 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.765 2.325 -1.422 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.300 4.583 -1.609 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.513 4.480 -1.232 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.698 3.860 -0.067 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.360 2.368 -3.068 0.00 0.00 H+0 HETATM 155 H UNK 0 0.503 0.996 -2.259 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.142 0.786 -2.963 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.678 2.533 3.398 0.00 0.00 H+0 HETATM 158 H UNK 0 0.077 2.479 2.990 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.146 2.649 1.703 0.00 0.00 H+0 HETATM 160 H UNK 0 3.488 -0.590 3.677 0.00 0.00 H+0 HETATM 161 H UNK 0 2.271 -3.018 -2.742 0.00 0.00 H+0 HETATM 162 H UNK 0 6.341 -5.085 -1.683 0.00 0.00 H+0 HETATM 163 H UNK 0 5.306 -4.513 0.887 0.00 0.00 H+0 HETATM 164 H UNK 0 5.723 -2.251 2.240 0.00 0.00 H+0 HETATM 165 H UNK 0 5.147 -1.235 -1.974 0.00 0.00 H+0 HETATM 166 H UNK 0 6.533 -1.785 -2.920 0.00 0.00 H+0 HETATM 167 H UNK 0 6.145 0.775 -1.385 0.00 0.00 H+0 HETATM 168 H UNK 0 7.766 0.379 -2.150 0.00 0.00 H+0 HETATM 169 H UNK 0 6.457 1.628 -3.763 0.00 0.00 H+0 HETATM 170 H UNK 0 6.548 -0.087 -4.227 0.00 0.00 H+0 HETATM 171 H UNK 0 5.029 0.463 -3.512 0.00 0.00 H+0 HETATM 172 H UNK 0 8.527 -3.180 -1.132 0.00 0.00 H+0 HETATM 173 H UNK 0 10.168 -2.659 -1.440 0.00 0.00 H+0 HETATM 174 H UNK 0 9.458 -0.780 -3.135 0.00 0.00 H+0 HETATM 175 H UNK 0 10.976 -1.642 -3.289 0.00 0.00 H+0 HETATM 176 H UNK 0 12.248 0.284 -2.755 0.00 0.00 H+0 HETATM 177 H UNK 0 10.732 1.075 -3.201 0.00 0.00 H+0 HETATM 178 H UNK 0 9.871 1.000 -0.951 0.00 0.00 H+0 HETATM 179 H UNK 0 11.310 4.040 -0.637 0.00 0.00 H+0 HETATM 180 H UNK 0 13.824 2.806 0.349 0.00 0.00 H+0 HETATM 181 H UNK 0 12.388 2.901 1.405 0.00 0.00 H+0 HETATM 182 H UNK 0 13.955 4.955 1.551 0.00 0.00 H+0 HETATM 183 H UNK 0 11.596 5.885 0.317 0.00 0.00 H+0 HETATM 184 H UNK 0 14.045 7.237 -1.253 0.00 0.00 H+0 HETATM 185 H UNK 0 17.191 5.638 -0.500 0.00 0.00 H+0 HETATM 186 H UNK 0 16.114 6.943 -1.218 0.00 0.00 H+0 HETATM 187 H UNK 0 16.123 6.599 0.530 0.00 0.00 H+0 HETATM 188 H UNK 0 11.987 5.401 -1.938 0.00 0.00 H+0 HETATM 189 H UNK 0 13.508 4.774 -3.853 0.00 0.00 H+0 HETATM 190 H UNK 0 13.485 6.447 -3.248 0.00 0.00 H+0 HETATM 191 H UNK 0 14.891 5.299 -2.842 0.00 0.00 H+0 HETATM 192 H UNK 0 12.586 0.092 0.127 0.00 0.00 H+0 HETATM 193 H UNK 0 11.425 0.669 2.039 0.00 0.00 H+0 HETATM 194 H UNK 0 10.002 1.068 1.066 0.00 0.00 H+0 HETATM 195 H UNK 0 10.326 -0.652 1.654 0.00 0.00 H+0 HETATM 196 H UNK 0 9.307 -3.064 1.029 0.00 0.00 H+0 HETATM 197 H UNK 0 8.365 -1.903 2.648 0.00 0.00 H+0 HETATM 198 H UNK 0 7.833 -4.716 0.258 0.00 0.00 H+0 HETATM 199 H UNK 0 8.600 -5.923 1.139 0.00 0.00 H+0 HETATM 200 H UNK 0 10.116 -4.575 2.713 0.00 0.00 H+0 HETATM 201 H UNK 0 9.291 -5.464 4.101 0.00 0.00 H+0 HETATM 202 H UNK 0 11.326 -6.441 2.192 0.00 0.00 H+0 HETATM 203 H UNK 0 10.687 -7.935 4.430 0.00 0.00 H+0 HETATM 204 H UNK 0 9.798 -7.757 1.115 0.00 0.00 H+0 HETATM 205 H UNK 0 11.149 -9.179 1.906 0.00 0.00 H+0 HETATM 206 H UNK 0 8.203 -8.567 3.565 0.00 0.00 H+0 HETATM 207 H UNK 0 7.930 -9.773 1.450 0.00 0.00 H+0 HETATM 208 H UNK 0 6.524 -8.575 1.582 0.00 0.00 H+0 HETATM 209 H UNK 0 7.955 -8.173 0.568 0.00 0.00 H+0 HETATM 210 H UNK 0 -3.471 -2.340 2.030 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.085 -2.392 2.168 0.00 0.00 H+0 HETATM 212 H UNK 0 -9.756 0.170 2.603 0.00 0.00 H+0 CONECT 1 2 113 114 115 CONECT 2 1 3 116 117 CONECT 3 2 4 118 119 CONECT 4 3 5 6 111 CONECT 5 4 120 CONECT 6 4 7 16 121 CONECT 7 6 8 CONECT 8 7 9 15 122 CONECT 9 8 10 123 124 CONECT 10 9 11 125 126 CONECT 11 10 12 13 127 CONECT 12 11 128 CONECT 13 11 14 15 129 CONECT 14 13 130 131 132 CONECT 15 13 8 CONECT 16 6 17 18 133 CONECT 17 16 134 CONECT 18 16 19 29 135 CONECT 19 18 20 CONECT 20 19 21 28 136 CONECT 21 20 22 137 138 CONECT 22 21 23 24 139 CONECT 23 22 140 CONECT 24 22 25 26 141 CONECT 25 24 142 CONECT 26 24 27 28 143 CONECT 27 26 144 145 146 CONECT 28 26 20 CONECT 29 18 30 111 147 CONECT 30 29 31 148 149 CONECT 31 30 32 108 CONECT 32 31 33 150 CONECT 33 32 34 105 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 151 152 153 CONECT 37 34 38 40 CONECT 38 37 39 CONECT 39 38 154 155 156 CONECT 40 37 41 103 CONECT 41 40 42 55 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 157 158 159 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 54 CONECT 48 47 49 50 CONECT 49 48 160 CONECT 50 48 51 62 CONECT 51 50 52 57 CONECT 52 51 53 54 CONECT 53 52 161 CONECT 54 52 55 47 CONECT 55 54 56 41 CONECT 56 55 CONECT 57 51 58 59 CONECT 58 57 CONECT 59 57 60 61 64 CONECT 60 59 162 CONECT 61 59 62 92 163 CONECT 62 61 63 50 164 CONECT 63 62 64 CONECT 64 63 65 68 59 CONECT 65 64 66 165 166 CONECT 66 65 67 167 168 CONECT 67 66 169 170 171 CONECT 68 64 69 90 172 CONECT 69 68 70 CONECT 70 69 71 89 173 CONECT 71 70 72 174 175 CONECT 72 71 73 176 177 CONECT 73 72 74 87 178 CONECT 74 73 75 CONECT 75 74 76 86 179 CONECT 76 75 77 180 181 CONECT 77 76 78 79 182 CONECT 78 77 183 CONECT 79 77 80 81 84 CONECT 80 79 184 CONECT 81 79 82 83 CONECT 82 81 185 186 187 CONECT 83 81 CONECT 84 79 85 86 188 CONECT 85 84 189 190 191 CONECT 86 84 75 CONECT 87 73 88 89 192 CONECT 88 87 193 194 195 CONECT 89 87 70 CONECT 90 68 91 92 196 CONECT 91 90 197 CONECT 92 90 93 61 198 CONECT 93 92 94 CONECT 94 93 95 102 199 CONECT 95 94 96 200 201 CONECT 96 95 97 98 202 CONECT 97 96 203 CONECT 98 96 99 100 204 CONECT 99 98 205 CONECT 100 98 101 102 206 CONECT 101 100 207 208 209 CONECT 102 100 94 CONECT 103 40 104 105 CONECT 104 103 210 CONECT 105 103 106 33 CONECT 106 105 107 108 CONECT 107 106 211 CONECT 108 106 109 31 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 4 29 CONECT 112 111 212 CONECT 113 1 CONECT 114 1 CONECT 115 1 CONECT 116 2 CONECT 117 2 CONECT 118 3 CONECT 119 3 CONECT 120 5 CONECT 121 6 CONECT 122 8 CONECT 123 9 CONECT 124 9 CONECT 125 10 CONECT 126 10 CONECT 127 11 CONECT 128 12 CONECT 129 13 CONECT 130 14 CONECT 131 14 CONECT 132 14 CONECT 133 16 CONECT 134 17 CONECT 135 18 CONECT 136 20 CONECT 137 21 CONECT 138 21 CONECT 139 22 CONECT 140 23 CONECT 141 24 CONECT 142 25 CONECT 143 26 CONECT 144 27 CONECT 145 27 CONECT 146 27 CONECT 147 29 CONECT 148 30 CONECT 149 30 CONECT 150 32 CONECT 151 36 CONECT 152 36 CONECT 153 36 CONECT 154 39 CONECT 155 39 CONECT 156 39 CONECT 157 44 CONECT 158 44 CONECT 159 44 CONECT 160 49 CONECT 161 53 CONECT 162 60 CONECT 163 61 CONECT 164 62 CONECT 165 65 CONECT 166 65 CONECT 167 66 CONECT 168 66 CONECT 169 67 CONECT 170 67 CONECT 171 67 CONECT 172 68 CONECT 173 70 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 72 CONECT 178 73 CONECT 179 75 CONECT 180 76 CONECT 181 76 CONECT 182 77 CONECT 183 78 CONECT 184 80 CONECT 185 82 CONECT 186 82 CONECT 187 82 CONECT 188 84 CONECT 189 85 CONECT 190 85 CONECT 191 85 CONECT 192 87 CONECT 193 88 CONECT 194 88 CONECT 195 88 CONECT 196 90 CONECT 197 91 CONECT 198 92 CONECT 199 94 CONECT 200 95 CONECT 201 95 CONECT 202 96 CONECT 203 97 CONECT 204 98 CONECT 205 99 CONECT 206 100 CONECT 207 101 CONECT 208 101 CONECT 209 101 CONECT 210 104 CONECT 211 107 CONECT 212 112 MASTER 0 0 0 0 0 0 0 0 212 0 450 0 END SMILES for NP0004166 (Hibarimicin I)[H]OC1=C2C(O[H])=C3C(=O)[C@@]4(O[H])[C@@]([H])(C([H])([H])C3=C([H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1C1=C(OC([H])([H])[H])C(=O)C2=C(O[H])C3=C(C(O[H])=C2C1=O)C(=O)[C@]1(O[H])[C@]2([H])[C@@]3([H])O[C@@]1(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])[C@]4(O[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0004166 (Hibarimicin I)InChI=1S/C77H100O35/c1-12-18-73(95)71(110-39-16-14-34(79)25(3)102-39)61(91)64(108-41-22-35(80)53(83)27(5)104-41)33-21-31-20-32-45(55(85)44(31)69(93)76(33,73)97)56(86)49(67(101-11)63(32)99-9)48-57(87)46-47(60(90)66(48)100-10)58(88)50-51(59(46)89)70(94)77(98)52-65(50)112-74(77,19-13-2)72(62(92)68(52)109-42-23-36(81)54(84)28(6)105-42)111-40-17-15-37(26(4)103-40)107-43-24-38(82)75(96,29(7)78)30(8)106-43/h20,25-28,30,33-43,52-54,61-62,64-65,68,71-72,79-86,88-89,91-92,95-98H,12-19,21-24H2,1-11H3/t25-,26-,27+,28+,30-,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43+,52-,53+,54+,61-,62+,64+,65+,68+,71-,72+,73-,74+,75-,76+,77-/m1/s1 3D Structure for NP0004166 (Hibarimicin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H100O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1585.6120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1584.60451 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S,5S,6S,7S,8R,9S)-15-[(6aS,7S,8R,9R,10R,10aR)-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-9-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-5-{[(2S,5S,6R)-5-{[(2R,4S,5S,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S,5S,6S,7S,8R,9S)-15-[(6aS,7S,8R,9R,10R,10aR)-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-9-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-5-{[(2S,5S,6R)-5-{[(2R,4S,5S,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC12OC3C(C(O[C@H]4C[C@@H](O)[C@@H](O)[C@H](C)O4)C(O)C1O[C@H]1CCC(OC4CC(O)C(O)(C(C)O4)C(C)=O)[C@@H](C)O1)C2(O)C(=O)C1=C(O)C2=C(C(O)=C31)C(=O)C(OC)=C(C2=O)C1=C(O)C2=C(O)C3=C(CC4C(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)C(O)C(O[C@H]5CCC(O)[C@@H](C)O5)C(O)(CCC)C4(O)C3=O)C=C2C(OC)=C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H100O35/c1-12-18-73(95)71(110-39-16-14-34(79)25(3)102-39)61(91)64(108-41-22-35(80)53(83)27(5)104-41)33-21-31-20-32-45(55(85)44(31)69(93)76(33,73)97)56(86)49(67(101-11)63(32)99-9)48-57(87)46-47(60(90)66(48)100-10)58(88)50-51(59(46)89)70(94)77(98)52-65(50)112-74(77,19-13-2)72(62(92)68(52)109-42-23-36(81)54(84)28(6)105-42)111-40-17-15-37(26(4)103-40)107-43-24-38(82)75(96,29(7)78)30(8)106-43/h20,25-28,30,33-43,52-54,61-62,64-65,68,71-72,79-86,88-89,91-92,95-98H,12-19,21-24H2,1-11H3/t25-,26-,27+,28+,30?,33?,34?,35-,36-,37?,38?,39+,40+,41+,42+,43?,52?,53+,54+,61?,62?,64?,65?,68?,71?,72?,73?,74?,75?,76?,77?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DWVTVJUNKUSADX-LODFJEPCSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Anthracenes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Anthraquinones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthraquinones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020447 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
