Showing NP-Card for Thermobiszeaxanthin Z2-13-13 (NP0023161)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:16:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thermobiszeaxanthin Z2-13-13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thermobiszeaxanthin Z2-13-13 is found in Thermus thermophilus. It was first documented in 1996 (PMID: 8661926). Based on a literature review very few articles have been published on Thermobiszeaxanthin Z2-13-13. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023161 (Thermobiszeaxanthin Z2-13-13)
Mrv1652307042108143D
218221 0 0 0 0 999 V2000
5.1595 3.8025 5.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 3.7605 5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
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49153 1 0 0 0 0
50154 1 0 0 0 0
50155 1 0 0 0 0
50156 1 0 0 0 0
51157 1 1 0 0 0
52158 1 0 0 0 0
53159 1 1 0 0 0
54160 1 0 0 0 0
55161 1 1 0 0 0
56162 1 0 0 0 0
57163 1 0 0 0 0
57164 1 0 0 0 0
59165 1 0 0 0 0
59166 1 0 0 0 0
59167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
60170 1 0 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
63174 1 0 0 0 0
63175 1 0 0 0 0
63176 1 0 0 0 0
64177 1 0 0 0 0
64178 1 0 0 0 0
65179 1 1 0 0 0
67180 1 1 0 0 0
68181 1 0 0 0 0
68182 1 0 0 0 0
69183 1 6 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
74186 1 0 0 0 0
74187 1 0 0 0 0
75188 1 0 0 0 0
75189 1 0 0 0 0
76190 1 0 0 0 0
76191 1 0 0 0 0
77192 1 0 0 0 0
77193 1 0 0 0 0
78194 1 0 0 0 0
78195 1 0 0 0 0
79196 1 0 0 0 0
79197 1 0 0 0 0
80198 1 0 0 0 0
80199 1 0 0 0 0
81200 1 0 0 0 0
81201 1 0 0 0 0
82202 1 0 0 0 0
82203 1 0 0 0 0
83204 1 6 0 0 0
84205 1 0 0 0 0
84206 1 0 0 0 0
84207 1 0 0 0 0
85208 1 0 0 0 0
85209 1 0 0 0 0
85210 1 0 0 0 0
86211 1 1 0 0 0
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88213 1 6 0 0 0
89214 1 0 0 0 0
90215 1 6 0 0 0
91216 1 0 0 0 0
92217 1 0 0 0 0
92218 1 0 0 0 0
M END
3D MOL for NP0023161 (Thermobiszeaxanthin Z2-13-13)
RDKit 3D
218221 0 0 0 0 0 0 0 0999 V2000
5.1595 3.8025 5.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 3.7605 5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 3.5662 4.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
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92218 1 0
M END
3D SDF for NP0023161 (Thermobiszeaxanthin Z2-13-13)
Mrv1652307042108143D
218221 0 0 0 0 999 V2000
5.1595 3.8025 5.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 3.7605 5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 3.5662 4.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 3.3320 2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 3.5444 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 3.4514 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 2.3907 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 4.1992 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 3.8767 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 4.7926 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 4.1679 -4.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5668 2.6755 -4.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 4.4977 -5.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 3.4000 -6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 3.1371 -7.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 1.7320 -7.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 0.9953 -8.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 1.7481 -10.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -0.3676 -8.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4544 -2.6418 -8.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5292 -4.4613 -10.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9831 3.4193 4.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.7605 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 1.6899 5.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0616 2.4238 6.5290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7374 2.0364 6.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 0.8570 7.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2925 -0.2768 6.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0251 1.1706 9.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 3.7850 6.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5611 4.8169 5.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 3.2310 5.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2533 2.9196 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0369 1.6122 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 2.8101 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2416 1.8841 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 5.0556 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 2.9121 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 5.7660 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 1.9943 -3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 2.6112 -4.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4554 5.5337 -5.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3042 3.9744 -8.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
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89214 1 0 0 0 0
90215 1 6 0 0 0
91216 1 0 0 0 0
92217 1 0 0 0 0
92218 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023161
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])C(=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C3=C(C([H])([H])[H])C([H])([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)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])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)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])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H126O13/c1-54(2)33-25-21-17-15-19-23-27-41-69(80)88-52-62-49-67(72(83)74(85)71(62)82)90-63-47-60(9)65(78(11,12)50-63)45-43-58(7)39-31-37-56(5)35-29-30-36-57(6)38-32-40-59(8)44-46-66-61(10)48-64(51-79(66,13)14)91-77-76(87)75(86)73(84)68(92-77)53-89-70(81)42-28-24-20-16-18-22-26-34-55(3)4/h29-32,35-40,43-46,54-55,62-64,67-68,71-77,82-87H,15-28,33-34,41-42,47-53H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,56-35+,57-36+,58-39+,59-40+/t62-,63+,64+,67+,68+,71-,72-,73+,74+,75+,76+,77+/m0/s1
> <INCHI_KEY>
XKGARDDRAURUEV-RUTLOKHXSA-N
> <FORMULA>
C79H126O13
> <MOLECULAR_WEIGHT>
1283.864
> <EXACT_MASS>
1282.919844117
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
218
> <JCHEM_AVERAGE_POLARIZABILITY>
155.6507106195342
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-{[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-{[(11-methyldodecanoyl)oxy]methyl}cyclohexyl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl]methyl 11-methyldodecanoate
> <ALOGPS_LOGP>
8.88
> <JCHEM_LOGP>
15.626942228666673
> <ALOGPS_LOGS>
-6.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.751140881665634
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.111825960567737
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3239993807258665
> <JCHEM_POLAR_SURFACE_AREA>
201.67
> <JCHEM_REFRACTIVITY>
382.9874999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.79e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-{[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-{[(11-methyldodecanoyl)oxy]methyl}cyclohexyl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl]methyl 11-methyldodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023161 (Thermobiszeaxanthin Z2-13-13)
RDKit 3D
218221 0 0 0 0 0 0 0 0999 V2000
5.1595 3.8025 5.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 3.7605 5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 3.5662 4.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2014 3.3320 2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 3.5444 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7866 3.4514 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 2.3907 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 4.1992 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 3.8767 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 4.7926 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 4.1679 -4.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5668 2.6755 -4.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2133 4.4977 -5.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 3.4000 -6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2254 3.1371 -7.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 1.7320 -7.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 0.9953 -8.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 1.7481 -10.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -0.3676 -8.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -1.4500 -9.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -2.6418 -8.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 -3.9020 -8.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -4.4613 -10.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -4.6156 -7.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -5.6042 -7.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 -5.6802 -5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 -6.8847 -5.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -8.0268 -6.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -7.1481 -3.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 -5.8804 -3.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4066 -5.7997 -2.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 -5.1036 -2.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4352 -3.8241 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -3.0242 -2.5527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0832 -1.5468 -2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7531 -1.1401 -2.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 -1.4610 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 -2.0841 -0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 -1.0946 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -0.0906 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 1.2252 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 1.3542 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 2.8215 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 3.0607 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 4.4879 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 4.6911 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 6.0937 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9928 6.2942 1.2937 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0734 5.2801 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 6.3614 2.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6772 -3.3614 -2.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6812 -3.2947 -3.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 -4.7357 -1.3409 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0513 -5.1400 -1.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7728 -5.7409 -1.9163 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4648 -6.5835 -2.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5643 -4.9356 -3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 -4.5223 -4.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1814 -3.7609 -4.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2373 -3.5677 -5.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 2.6572 4.0335 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9831 3.4193 4.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 1.7605 2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 1.6899 5.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 2.4238 6.5290 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7374 2.0364 6.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 0.8570 7.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2925 -0.2768 6.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8924 -1.5325 6.8867 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4060 -1.5707 6.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 -1.4713 5.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -2.1165 4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -3.5175 5.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 -2.9897 3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 -3.6561 2.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -2.4893 2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 -2.8781 2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -1.6276 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 -1.8819 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 -0.4925 2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 -0.7055 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 0.6545 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 1.2898 3.8615 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3643 2.6938 3.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 0.4360 5.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 -1.5791 8.3776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2033 -2.9211 8.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -0.7526 8.5427 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3362 -0.9508 9.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 0.7536 8.3861 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0251 1.1706 9.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6032 3.7850 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5611 4.8169 5.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8506 3.2310 5.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 3.2845 6.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 2.9196 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 4.1915 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 1.6122 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 2.8101 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2416 1.8841 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 5.0556 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 2.9121 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 5.7660 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 1.9943 -3.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7927 2.6112 -4.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 2.6370 -3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 5.5337 -5.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 2.3898 -5.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3042 3.9744 -8.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 1.0568 -6.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 1.3262 -10.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9230 2.8213 -10.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 1.6322 -10.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 -0.5796 -7.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -1.2853 -10.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -2.4030 -7.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5527 -3.6444 -10.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6456 -5.0897 -10.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4809 -5.0199 -10.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2048 -3.7219 -6.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 -6.5229 -7.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6929 -8.3862 -6.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -8.8712 -5.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -7.8615 -7.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -7.5959 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -7.8947 -4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -5.4058 -4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 -4.8970 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -3.2881 -3.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 -1.1590 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 -1.0723 -3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -1.9882 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 -0.8453 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 -0.5474 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 0.0056 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 1.5088 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 1.9881 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 0.7427 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 1.2033 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 3.0787 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 3.4112 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 2.4020 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 2.7387 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 4.6817 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 5.2066 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9329 4.5791 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 3.9466 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 6.8701 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 6.2643 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4405 7.2998 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7579 4.7424 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1662 4.5177 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0502 5.8299 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 5.9518 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5782 5.9901 3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 7.4634 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9987 -2.6386 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7792 -2.3368 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -4.5844 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7025 -4.4089 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 -6.4436 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 -6.7850 -2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4521 -5.4694 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3173 -4.0381 -2.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -3.9913 -5.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 -2.6843 -4.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -4.1034 -3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1254 -2.5386 -5.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 3.3653 4.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 3.1040 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 4.5283 3.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 0.6994 3.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 2.0872 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 1.5484 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 0.7753 5.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 1.6193 5.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 1.8061 7.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 0.5883 7.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 -0.3037 6.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -0.0334 5.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -2.4090 6.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 -0.8895 7.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6122 -2.6168 7.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3602 -3.7128 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -2.2800 2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 -4.1998 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.3406 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -1.7771 3.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 -1.8960 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4833 1.0997 5.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -1.2521 9.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -3.4297 7.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 -1.0738 7.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -1.4953 9.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3370 1.3364 8.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 1.1588 10.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1411 4.0295 7.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8578 4.5285 6.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
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34 51 1 0
51 52 1 0
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30 57 1 0
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3 61 1 0
61 62 1 1
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61 64 1 0
64 65 1 0
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69 86 1 0
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65 92 1 0
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58 26 1 0
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55 32 1 0
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8101 1 0
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20115 1 0
21116 1 0
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30127 1 6
32128 1 6
34129 1 6
35130 1 0
35131 1 0
39132 1 0
39133 1 0
40134 1 0
40135 1 0
41136 1 0
41137 1 0
42138 1 0
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43140 1 0
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69183 1 6
70184 1 0
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80198 1 0
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81201 1 0
82202 1 0
82203 1 0
83204 1 6
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86211 1 1
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88213 1 6
89214 1 0
90215 1 6
91216 1 0
92217 1 0
92218 1 0
M END
PDB for NP0023161 (Thermobiszeaxanthin Z2-13-13)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 5.160 3.803 5.815 0.00 0.00 C+0 HETATM 2 C UNK 0 3.746 3.761 5.354 0.00 0.00 C+0 HETATM 3 C UNK 0 3.548 3.566 4.141 0.00 0.00 C+0 HETATM 4 C UNK 0 4.201 3.332 2.916 0.00 0.00 C+0 HETATM 5 C UNK 0 3.697 3.544 1.814 0.00 0.00 C+0 HETATM 6 C UNK 0 3.787 3.451 0.433 0.00 0.00 C+0 HETATM 7 C UNK 0 4.701 2.391 -0.202 0.00 0.00 C+0 HETATM 8 C UNK 0 3.160 4.199 -0.449 0.00 0.00 C+0 HETATM 9 C UNK 0 3.254 3.877 -1.850 0.00 0.00 C+0 HETATM 10 C UNK 0 3.020 4.793 -2.857 0.00 0.00 C+0 HETATM 11 C UNK 0 3.090 4.168 -4.146 0.00 0.00 C+0 HETATM 12 C UNK 0 2.567 2.676 -4.056 0.00 0.00 C+0 HETATM 13 C UNK 0 3.213 4.498 -5.400 0.00 0.00 C+0 HETATM 14 C UNK 0 3.195 3.400 -6.302 0.00 0.00 C+0 HETATM 15 C UNK 0 3.225 3.137 -7.580 0.00 0.00 C+0 HETATM 16 C UNK 0 3.139 1.732 -7.894 0.00 0.00 C+0 HETATM 17 C UNK 0 3.142 0.995 -8.981 0.00 0.00 C+0 HETATM 18 C UNK 0 3.265 1.748 -10.226 0.00 0.00 C+0 HETATM 19 C UNK 0 2.838 -0.368 -8.745 0.00 0.00 C+0 HETATM 20 C UNK 0 2.808 -1.450 -9.463 0.00 0.00 C+0 HETATM 21 C UNK 0 2.454 -2.642 -8.878 0.00 0.00 C+0 HETATM 22 C UNK 0 2.225 -3.902 -8.790 0.00 0.00 C+0 HETATM 23 C UNK 0 2.529 -4.461 -10.202 0.00 0.00 C+0 HETATM 24 C UNK 0 1.753 -4.616 -7.753 0.00 0.00 C+0 HETATM 25 C UNK 0 1.388 -5.604 -7.014 0.00 0.00 C+0 HETATM 26 C UNK 0 0.875 -5.680 -5.660 0.00 0.00 C+0 HETATM 27 C UNK 0 0.507 -6.885 -5.238 0.00 0.00 C+0 HETATM 28 C UNK 0 0.647 -8.027 -6.168 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.086 -7.148 -3.877 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.655 -5.880 -3.422 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.407 -5.800 -2.263 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.574 -5.104 -2.466 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.435 -3.824 -1.819 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.311 -3.024 -2.553 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.083 -1.547 -2.403 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.753 -1.140 -2.654 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.723 -1.461 -1.799 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.962 -2.084 -0.745 0.00 0.00 O+0 HETATM 39 C UNK 0 0.656 -1.095 -2.089 0.00 0.00 C+0 HETATM 40 C UNK 0 1.243 -0.091 -1.159 0.00 0.00 C+0 HETATM 41 C UNK 0 0.589 1.225 -1.074 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.728 1.354 -0.379 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.129 2.821 -0.572 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.463 3.061 0.084 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.892 4.488 -0.115 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.179 4.691 0.665 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.747 6.094 0.456 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.993 6.294 1.294 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.073 5.280 0.959 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.724 6.361 2.758 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.677 -3.361 -2.019 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.681 -3.295 -3.022 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.726 -4.736 -1.341 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.051 -5.140 -1.381 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.773 -5.741 -1.916 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.465 -6.583 -2.847 0.00 0.00 O+0 HETATM 57 C UNK 0 0.564 -4.936 -3.290 0.00 0.00 C+0 HETATM 58 C UNK 0 0.875 -4.522 -4.738 0.00 0.00 C+0 HETATM 59 C UNK 0 2.181 -3.761 -4.722 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.237 -3.568 -5.103 0.00 0.00 C+0 HETATM 61 C UNK 0 2.176 2.657 4.034 0.00 0.00 C+0 HETATM 62 C UNK 0 0.983 3.419 4.039 0.00 0.00 C+0 HETATM 63 C UNK 0 2.316 1.761 2.856 0.00 0.00 C+0 HETATM 64 C UNK 0 2.517 1.690 5.188 0.00 0.00 C+0 HETATM 65 C UNK 0 2.062 2.424 6.529 0.00 0.00 C+0 HETATM 66 O UNK 0 0.737 2.036 6.654 0.00 0.00 O+0 HETATM 67 C UNK 0 0.605 0.857 7.319 0.00 0.00 C+0 HETATM 68 C UNK 0 0.293 -0.277 6.300 0.00 0.00 C+0 HETATM 69 C UNK 0 0.892 -1.533 6.887 0.00 0.00 C+0 HETATM 70 C UNK 0 2.406 -1.571 6.849 0.00 0.00 C+0 HETATM 71 O UNK 0 2.916 -1.471 5.587 0.00 0.00 O+0 HETATM 72 C UNK 0 3.249 -2.116 4.595 0.00 0.00 C+0 HETATM 73 O UNK 0 2.936 -3.518 5.387 0.00 0.00 O+0 HETATM 74 C UNK 0 3.641 -2.990 3.437 0.00 0.00 C+0 HETATM 75 C UNK 0 2.292 -3.656 2.983 0.00 0.00 C+0 HETATM 76 C UNK 0 1.392 -2.489 2.752 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.039 -2.878 2.516 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.858 -1.628 2.467 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.333 -1.882 2.374 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.012 -0.493 2.439 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.485 -0.706 2.459 0.00 0.00 C+0 HETATM 82 C UNK 0 -5.141 0.655 2.581 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.703 1.290 3.861 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.364 2.694 3.970 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.040 0.436 5.041 0.00 0.00 C+0 HETATM 86 C UNK 0 0.472 -1.579 8.378 0.00 0.00 C+0 HETATM 87 O UNK 0 0.203 -2.921 8.716 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.754 -0.753 8.543 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.336 -0.951 9.807 0.00 0.00 O+0 HETATM 90 C UNK 0 -0.424 0.754 8.386 0.00 0.00 C+0 HETATM 91 O UNK 0 0.025 1.171 9.628 0.00 0.00 O+0 HETATM 92 C UNK 0 2.603 3.785 6.403 0.00 0.00 C+0 HETATM 93 H UNK 0 5.561 4.817 5.889 0.00 0.00 H+0 HETATM 94 H UNK 0 5.851 3.231 5.117 0.00 0.00 H+0 HETATM 95 H UNK 0 5.277 3.285 6.774 0.00 0.00 H+0 HETATM 96 H UNK 0 5.253 2.920 2.882 0.00 0.00 H+0 HETATM 97 H UNK 0 2.667 4.191 2.030 0.00 0.00 H+0 HETATM 98 H UNK 0 4.037 1.612 -0.655 0.00 0.00 H+0 HETATM 99 H UNK 0 5.420 2.810 -0.877 0.00 0.00 H+0 HETATM 100 H UNK 0 5.242 1.884 0.640 0.00 0.00 H+0 HETATM 101 H UNK 0 2.588 5.056 -0.121 0.00 0.00 H+0 HETATM 102 H UNK 0 3.607 2.912 -2.164 0.00 0.00 H+0 HETATM 103 H UNK 0 2.842 5.766 -2.598 0.00 0.00 H+0 HETATM 104 H UNK 0 3.360 1.994 -3.937 0.00 0.00 H+0 HETATM 105 H UNK 0 1.793 2.611 -4.806 0.00 0.00 H+0 HETATM 106 H UNK 0 1.989 2.637 -3.077 0.00 0.00 H+0 HETATM 107 H UNK 0 3.455 5.534 -5.543 0.00 0.00 H+0 HETATM 108 H UNK 0 3.349 2.390 -5.761 0.00 0.00 H+0 HETATM 109 H UNK 0 3.304 3.974 -8.191 0.00 0.00 H+0 HETATM 110 H UNK 0 3.051 1.057 -6.943 0.00 0.00 H+0 HETATM 111 H UNK 0 2.435 1.326 -10.914 0.00 0.00 H+0 HETATM 112 H UNK 0 2.923 2.821 -10.100 0.00 0.00 H+0 HETATM 113 H UNK 0 4.189 1.632 -10.777 0.00 0.00 H+0 HETATM 114 H UNK 0 2.485 -0.580 -7.682 0.00 0.00 H+0 HETATM 115 H UNK 0 3.068 -1.285 -10.522 0.00 0.00 H+0 HETATM 116 H UNK 0 2.394 -2.403 -7.622 0.00 0.00 H+0 HETATM 117 H UNK 0 2.553 -3.644 -10.902 0.00 0.00 H+0 HETATM 118 H UNK 0 1.646 -5.090 -10.453 0.00 0.00 H+0 HETATM 119 H UNK 0 3.481 -5.020 -10.174 0.00 0.00 H+0 HETATM 120 H UNK 0 1.205 -3.722 -6.953 0.00 0.00 H+0 HETATM 121 H UNK 0 1.573 -6.523 -7.649 0.00 0.00 H+0 HETATM 122 H UNK 0 1.693 -8.386 -6.208 0.00 0.00 H+0 HETATM 123 H UNK 0 0.027 -8.871 -5.734 0.00 0.00 H+0 HETATM 124 H UNK 0 0.162 -7.862 -7.160 0.00 0.00 H+0 HETATM 125 H UNK 0 0.674 -7.596 -3.220 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.932 -7.895 -4.010 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.236 -5.406 -4.266 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.678 -4.897 -3.537 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.283 -3.288 -3.632 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.379 -1.159 -1.384 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.721 -1.072 -3.181 0.00 0.00 H+0 HETATM 132 H UNK 0 1.372 -1.988 -2.007 0.00 0.00 H+0 HETATM 133 H UNK 0 0.841 -0.845 -3.195 0.00 0.00 H+0 HETATM 134 H UNK 0 1.262 -0.547 -0.130 0.00 0.00 H+0 HETATM 135 H UNK 0 2.354 0.006 -1.389 0.00 0.00 H+0 HETATM 136 H UNK 0 0.310 1.509 -2.191 0.00 0.00 H+0 HETATM 137 H UNK 0 1.300 1.988 -0.690 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.528 0.743 -0.744 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.540 1.203 0.705 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.162 3.079 -1.636 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.336 3.411 -0.043 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.208 2.402 -0.461 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.436 2.739 1.119 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.130 4.682 -1.186 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.130 5.207 0.195 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.933 4.579 1.785 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.917 3.947 0.344 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.019 6.870 0.729 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.034 6.264 -0.599 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.441 7.300 1.020 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.758 4.742 0.037 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.166 4.518 1.754 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.050 5.830 0.776 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.750 5.952 3.075 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.578 5.990 3.353 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.657 7.463 3.034 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.999 -2.639 -1.232 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.779 -2.337 -3.289 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.464 -4.584 -0.253 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.702 -4.409 -1.468 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.540 -6.444 -1.060 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.347 -6.785 -2.469 0.00 0.00 H+0 HETATM 163 H UNK 0 1.452 -5.469 -2.963 0.00 0.00 H+0 HETATM 164 H UNK 0 0.317 -4.038 -2.738 0.00 0.00 H+0 HETATM 165 H UNK 0 2.876 -3.991 -5.521 0.00 0.00 H+0 HETATM 166 H UNK 0 2.020 -2.684 -4.537 0.00 0.00 H+0 HETATM 167 H UNK 0 2.692 -4.103 -3.753 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.933 -3.438 -4.251 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.884 -3.892 -5.941 0.00 0.00 H+0 HETATM 170 H UNK 0 0.125 -2.539 -5.344 0.00 0.00 H+0 HETATM 171 H UNK 0 0.286 3.365 4.953 0.00 0.00 H+0 HETATM 172 H UNK 0 0.265 3.104 3.143 0.00 0.00 H+0 HETATM 173 H UNK 0 1.062 4.528 3.879 0.00 0.00 H+0 HETATM 174 H UNK 0 1.870 0.699 3.159 0.00 0.00 H+0 HETATM 175 H UNK 0 1.791 2.087 1.997 0.00 0.00 H+0 HETATM 176 H UNK 0 3.393 1.548 2.674 0.00 0.00 H+0 HETATM 177 H UNK 0 2.106 0.775 5.073 0.00 0.00 H+0 HETATM 178 H UNK 0 3.642 1.619 5.293 0.00 0.00 H+0 HETATM 179 H UNK 0 2.662 1.806 7.256 0.00 0.00 H+0 HETATM 180 H UNK 0 1.648 0.588 7.692 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.835 -0.304 6.325 0.00 0.00 H+0 HETATM 182 H UNK 0 0.583 -0.033 5.323 0.00 0.00 H+0 HETATM 183 H UNK 0 0.476 -2.409 6.404 0.00 0.00 H+0 HETATM 184 H UNK 0 2.886 -0.890 7.582 0.00 0.00 H+0 HETATM 185 H UNK 0 2.612 -2.617 7.285 0.00 0.00 H+0 HETATM 186 H UNK 0 4.360 -3.713 3.610 0.00 0.00 H+0 HETATM 187 H UNK 0 3.806 -2.280 2.570 0.00 0.00 H+0 HETATM 188 H UNK 0 2.504 -4.200 2.070 0.00 0.00 H+0 HETATM 189 H UNK 0 1.997 -4.341 3.771 0.00 0.00 H+0 HETATM 190 H UNK 0 1.518 -1.777 3.617 0.00 0.00 H+0 HETATM 191 H UNK 0 1.733 -1.896 1.849 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.139 -3.341 1.531 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.317 -3.511 3.350 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.491 -0.922 1.681 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.707 -1.010 3.423 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.656 -2.352 1.460 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.691 -2.456 3.249 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.727 0.075 1.531 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.619 0.012 3.310 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.762 -1.373 3.327 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.831 -1.132 1.503 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.829 1.255 1.710 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.260 0.512 2.592 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.611 1.523 3.912 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.680 3.010 2.963 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.624 3.451 4.354 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.167 2.587 4.717 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.657 -0.419 4.837 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.066 0.126 5.529 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.483 1.100 5.835 0.00 0.00 H+0 HETATM 211 H UNK 0 1.303 -1.252 9.034 0.00 0.00 H+0 HETATM 212 H UNK 0 0.186 -3.430 7.866 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.542 -1.074 7.814 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.148 -1.495 9.773 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.337 1.336 8.167 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.749 1.159 10.285 0.00 0.00 H+0 HETATM 217 H UNK 0 3.141 4.029 7.366 0.00 0.00 H+0 HETATM 218 H UNK 0 1.858 4.529 6.139 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 92 CONECT 3 2 4 61 CONECT 4 3 5 96 CONECT 5 4 6 97 CONECT 6 5 7 8 CONECT 7 6 98 99 100 CONECT 8 6 9 101 CONECT 9 8 10 102 CONECT 10 9 11 103 CONECT 11 10 12 13 CONECT 12 11 104 105 106 CONECT 13 11 14 107 CONECT 14 13 15 108 CONECT 15 14 16 109 CONECT 16 15 17 110 CONECT 17 16 18 19 CONECT 18 17 111 112 113 CONECT 19 17 20 114 CONECT 20 19 21 115 CONECT 21 20 22 116 CONECT 22 21 23 24 CONECT 23 22 117 118 119 CONECT 24 22 25 120 CONECT 25 24 26 121 CONECT 26 25 27 58 CONECT 27 26 28 29 CONECT 28 27 122 123 124 CONECT 29 27 30 125 126 CONECT 30 29 31 57 127 CONECT 31 30 32 CONECT 32 31 33 55 128 CONECT 33 32 34 CONECT 34 33 35 51 129 CONECT 35 34 36 130 131 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 132 133 CONECT 40 39 41 134 135 CONECT 41 40 42 136 137 CONECT 42 41 43 138 139 CONECT 43 42 44 140 141 CONECT 44 43 45 142 143 CONECT 45 44 46 144 145 CONECT 46 45 47 146 147 CONECT 47 46 48 148 149 CONECT 48 47 49 50 150 CONECT 49 48 151 152 153 CONECT 50 48 154 155 156 CONECT 51 34 52 53 157 CONECT 52 51 158 CONECT 53 51 54 55 159 CONECT 54 53 160 CONECT 55 53 56 32 161 CONECT 56 55 162 CONECT 57 30 58 163 164 CONECT 58 57 59 60 26 CONECT 59 58 165 166 167 CONECT 60 58 168 169 170 CONECT 61 3 62 63 64 CONECT 62 61 171 172 173 CONECT 63 61 174 175 176 CONECT 64 61 65 177 178 CONECT 65 64 66 92 179 CONECT 66 65 67 CONECT 67 66 68 90 180 CONECT 68 67 69 181 182 CONECT 69 68 70 86 183 CONECT 70 69 71 184 185 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 186 187 CONECT 75 74 76 188 189 CONECT 76 75 77 190 191 CONECT 77 76 78 192 193 CONECT 78 77 79 194 195 CONECT 79 78 80 196 197 CONECT 80 79 81 198 199 CONECT 81 80 82 200 201 CONECT 82 81 83 202 203 CONECT 83 82 84 85 204 CONECT 84 83 205 206 207 CONECT 85 83 208 209 210 CONECT 86 69 87 88 211 CONECT 87 86 212 CONECT 88 86 89 90 213 CONECT 89 88 214 CONECT 90 88 91 67 215 CONECT 91 90 216 CONECT 92 65 2 217 218 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 4 CONECT 97 5 CONECT 98 7 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 9 CONECT 103 10 CONECT 104 12 CONECT 105 12 CONECT 106 12 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 16 CONECT 111 18 CONECT 112 18 CONECT 113 18 CONECT 114 19 CONECT 115 20 CONECT 116 21 CONECT 117 23 CONECT 118 23 CONECT 119 23 CONECT 120 24 CONECT 121 25 CONECT 122 28 CONECT 123 28 CONECT 124 28 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 32 CONECT 129 34 CONECT 130 35 CONECT 131 35 CONECT 132 39 CONECT 133 39 CONECT 134 40 CONECT 135 40 CONECT 136 41 CONECT 137 41 CONECT 138 42 CONECT 139 42 CONECT 140 43 CONECT 141 43 CONECT 142 44 CONECT 143 44 CONECT 144 45 CONECT 145 45 CONECT 146 46 CONECT 147 46 CONECT 148 47 CONECT 149 47 CONECT 150 48 CONECT 151 49 CONECT 152 49 CONECT 153 49 CONECT 154 50 CONECT 155 50 CONECT 156 50 CONECT 157 51 CONECT 158 52 CONECT 159 53 CONECT 160 54 CONECT 161 55 CONECT 162 56 CONECT 163 57 CONECT 164 57 CONECT 165 59 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 60 CONECT 170 60 CONECT 171 62 CONECT 172 62 CONECT 173 62 CONECT 174 63 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 67 CONECT 181 68 CONECT 182 68 CONECT 183 69 CONECT 184 70 CONECT 185 70 CONECT 186 74 CONECT 187 74 CONECT 188 75 CONECT 189 75 CONECT 190 76 CONECT 191 76 CONECT 192 77 CONECT 193 77 CONECT 194 78 CONECT 195 78 CONECT 196 79 CONECT 197 79 CONECT 198 80 CONECT 199 80 CONECT 200 81 CONECT 201 81 CONECT 202 82 CONECT 203 82 CONECT 204 83 CONECT 205 84 CONECT 206 84 CONECT 207 84 CONECT 208 85 CONECT 209 85 CONECT 210 85 CONECT 211 86 CONECT 212 87 CONECT 213 88 CONECT 214 89 CONECT 215 90 CONECT 216 91 CONECT 217 92 CONECT 218 92 MASTER 0 0 0 0 0 0 0 0 218 0 442 0 END SMILES for NP0023161 (Thermobiszeaxanthin Z2-13-13)[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])C(=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C3=C(C([H])([H])[H])C([H])([H])[C@@]([H])(O[C@]4([H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)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])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])OC(=O)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])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0023161 (Thermobiszeaxanthin Z2-13-13)InChI=1S/C79H126O13/c1-54(2)33-25-21-17-15-19-23-27-41-69(80)88-52-62-49-67(72(83)74(85)71(62)82)90-63-47-60(9)65(78(11,12)50-63)45-43-58(7)39-31-37-56(5)35-29-30-36-57(6)38-32-40-59(8)44-46-66-61(10)48-64(51-79(66,13)14)91-77-76(87)75(86)73(84)68(92-77)53-89-70(81)42-28-24-20-16-18-22-26-34-55(3)4/h29-32,35-40,43-46,54-55,62-64,67-68,71-77,82-87H,15-28,33-34,41-42,47-53H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,56-35+,57-36+,58-39+,59-40+/t62-,63+,64+,67+,68+,71-,72-,73+,74+,75+,76+,77+/m0/s1 3D Structure for NP0023161 (Thermobiszeaxanthin Z2-13-13) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H126O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.8640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1282.91984 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-{[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-{[(11-methyldodecanoyl)oxy]methyl}cyclohexyl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl]methyl 11-methyldodecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-{[(1R,2R,3R,4S,5S)-2,3,4-trihydroxy-5-{[(11-methyldodecanoyl)oxy]methyl}cyclohexyl]oxy}cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl]methyl 11-methyldodecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCCCCCC(=O)OCC1CC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@H](CC3(C)C)OC3OC(COC(=O)CCCCCCCCCC(C)C)C(O)C(O)C3O)C(C)(C)C2)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H126O13/c1-54(2)33-25-21-17-15-19-23-27-41-69(80)88-52-62-49-67(72(83)74(85)71(62)82)90-63-47-60(9)65(78(11,12)50-63)45-43-58(7)39-31-37-56(5)35-29-30-36-57(6)38-32-40-59(8)44-46-66-61(10)48-64(51-79(66,13)14)91-77-76(87)75(86)73(84)68(92-77)53-89-70(81)42-28-24-20-16-18-22-26-34-55(3)4/h29-32,35-40,43-46,54-55,62-64,67-68,71-77,82-87H,15-28,33-34,41-42,47-53H2,1-14H3/b30-29+,37-31+,38-32+,45-43+,46-44+,56-35+,57-36+,58-39+,59-40+/t62?,63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XKGARDDRAURUEV-RUTLOKHXSA-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 | NPA014459 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445261 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587113 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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