Showing NP-Card for Hypsiziprenol-AA14 (NP0001830)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001830 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-AA14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-AA14 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,10,11,15,19,23,27,31,35,39,43,47,51-tridecol. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001830 (Hypsiziprenol-AA14)
Mrv1652307012117063D
219218 0 0 0 0 999 V2000
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43152 1 0 0 0 0
44153 1 0 0 0 0
44154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
46157 1 0 0 0 0
47158 1 0 0 0 0
48159 1 0 0 0 0
48160 1 0 0 0 0
49161 1 0 0 0 0
49162 1 0 0 0 0
50163 1 0 0 0 0
50164 1 0 0 0 0
52165 1 0 0 0 0
52166 1 0 0 0 0
52167 1 0 0 0 0
53168 1 0 0 0 0
54169 1 0 0 0 0
54170 1 0 0 0 0
55171 1 0 0 0 0
55172 1 0 0 0 0
56173 1 0 0 0 0
56174 1 0 0 0 0
58175 1 0 0 0 0
58176 1 0 0 0 0
58177 1 0 0 0 0
59178 1 0 0 0 0
60179 1 0 0 0 0
60180 1 0 0 0 0
61181 1 0 0 0 0
61182 1 0 0 0 0
62183 1 0 0 0 0
62184 1 0 0 0 0
64185 1 0 0 0 0
64186 1 0 0 0 0
64187 1 0 0 0 0
65188 1 0 0 0 0
66189 1 0 0 0 0
66190 1 0 0 0 0
67191 1 0 0 0 0
67192 1 0 0 0 0
68193 1 0 0 0 0
68194 1 0 0 0 0
70195 1 0 0 0 0
70196 1 0 0 0 0
70197 1 0 0 0 0
71198 1 0 0 0 0
72199 1 0 0 0 0
72200 1 0 0 0 0
73201 1 0 0 0 0
73202 1 0 0 0 0
74203 1 0 0 0 0
74204 1 0 0 0 0
76205 1 0 0 0 0
76206 1 0 0 0 0
76207 1 0 0 0 0
77208 1 0 0 0 0
78209 1 0 0 0 0
78210 1 0 0 0 0
79211 1 0 0 0 0
79212 1 0 0 0 0
80213 1 0 0 0 0
82214 1 0 0 0 0
82215 1 0 0 0 0
82216 1 0 0 0 0
83217 1 0 0 0 0
83218 1 0 0 0 0
83219 1 0 0 0 0
M END
3D MOL for NP0001830 (Hypsiziprenol-AA14)
RDKit 3D
219218 0 0 0 0 0 0 0 0999 V2000
-23.4914 0.3419 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2507 -1.6623 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -0.1267 -3.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 0.0185 -4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 0.2707 -3.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 1.5715 -3.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2037 1.5874 -3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4996 2.5310 -4.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0207 2.1341 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 1.5069 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 1.3819 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1240 0.6719 1.3252 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6586 -0.7437 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 1.2721 1.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 0.7022 2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5337 0.1652 2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2457 0.2244 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2952 1.5555 4.0644 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0190 1.2632 5.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0319 1.9972 4.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0296 2.6450 3.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4149 2.8712 3.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6089 2.3921 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2701 1.0982 2.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7055 -0.1658 2.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1478 1.0088 4.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7625 1.2247 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4442 -0.0721 3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9322 0.2844 3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7264 -0.9405 3.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
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17.7429 0.0120 -0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0233 0.1804 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5007 1.2466 -1.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
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82215 1 0
82216 1 0
83217 1 0
83218 1 0
83219 1 0
M END
3D SDF for NP0001830 (Hypsiziprenol-AA14)
Mrv1652307012117063D
219218 0 0 0 0 999 V2000
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79212 1 0 0 0 0
80213 1 0 0 0 0
82214 1 0 0 0 0
82215 1 0 0 0 0
82216 1 0 0 0 0
83217 1 0 0 0 0
83218 1 0 0 0 0
83219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001830
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H136O13/c1-17-59(5,72)34-19-31-57(4)32-33-58(71)70(16,83)55-29-54-69(15,82)53-28-52-68(14,81)51-27-50-67(13,80)49-26-48-66(12,79)47-25-46-65(11,78)45-24-44-64(10,77)43-23-42-63(9,76)41-22-40-62(8,75)39-21-38-61(7,74)37-20-36-60(6,73)35-18-30-56(2)3/h17,30-31,58,71-83H,1,18-29,32-55H2,2-16H3/b57-31+/t58-,59-,60-,61+,62-,63-,64-,65+,66-,67-,68-,69-,70+/m1/s1
> <INCHI_KEY>
BKNRTVSTQAFBDO-PHZVCHTISA-N
> <FORMULA>
C70H136O13
> <MOLECULAR_WEIGHT>
1185.845
> <EXACT_MASS>
1184.998094439
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
147.1025439805174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,10R,11S,15R,19R,23R,27R,31S,35S,39S,43S,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,10,11,15,19,23,27,31,35,39,43,47,51-tridecol
> <JCHEM_LOGP>
10.62576393533333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.14294661341231
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732037358180474
> <JCHEM_PKA_STRONGEST_BASIC>
-0.13131280721350802
> <JCHEM_POLAR_SURFACE_AREA>
262.98999999999995
> <JCHEM_REFRACTIVITY>
347.19939999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10R,11S,15R,19R,23R,27R,31S,35S,39S,43S,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,10,11,15,19,23,27,31,35,39,43,47,51-tridecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001830 (Hypsiziprenol-AA14)
RDKit 3D
219218 0 0 0 0 0 0 0 0999 V2000
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27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 6
33 36 1 0
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83218 1 0
83219 1 0
M END
PDB for NP0001830 (Hypsiziprenol-AA14)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 -23.491 0.342 1.584 0.00 0.00 C+0 HETATM 2 C UNK 0 -23.080 -0.822 1.159 0.00 0.00 C+0 HETATM 3 C UNK 0 -21.610 -0.934 0.750 0.00 0.00 C+0 HETATM 4 C UNK 0 -20.838 -0.284 1.889 0.00 0.00 C+0 HETATM 5 O UNK 0 -21.234 -2.229 0.529 0.00 0.00 O+0 HETATM 6 C UNK 0 -21.493 -0.091 -0.470 0.00 0.00 C+0 HETATM 7 C UNK 0 -20.164 -0.104 -1.100 0.00 0.00 C+0 HETATM 8 C UNK 0 -18.991 0.329 -0.357 0.00 0.00 C+0 HETATM 9 C UNK 0 -18.218 1.349 -0.650 0.00 0.00 C+0 HETATM 10 C UNK 0 -18.536 2.182 -1.859 0.00 0.00 C+0 HETATM 11 C UNK 0 -17.018 1.750 0.158 0.00 0.00 C+0 HETATM 12 C UNK 0 -15.774 1.723 -0.637 0.00 0.00 C+0 HETATM 13 C UNK 0 -15.321 0.454 -1.251 0.00 0.00 C+0 HETATM 14 O UNK 0 -14.119 0.836 -1.974 0.00 0.00 O+0 HETATM 15 C UNK 0 -14.936 -0.660 -0.346 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.140 -1.444 0.207 0.00 0.00 C+0 HETATM 17 O UNK 0 -14.338 -1.641 -1.206 0.00 0.00 O+0 HETATM 18 C UNK 0 -14.004 -0.398 0.757 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.679 0.127 0.290 0.00 0.00 C+0 HETATM 20 C UNK 0 -11.710 0.319 1.440 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.411 0.879 0.994 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.506 1.037 2.206 0.00 0.00 C+0 HETATM 23 O UNK 0 -10.517 2.156 0.441 0.00 0.00 O+0 HETATM 24 C UNK 0 -9.711 0.003 -0.057 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.420 0.624 -0.453 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.646 -0.078 -1.474 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.131 -1.450 -1.234 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.324 -2.454 -1.041 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.487 -1.585 -0.001 0.00 0.00 O+0 HETATM 30 C UNK 0 -6.412 -1.943 -2.417 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.293 -1.377 -3.103 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.960 -1.071 -2.634 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.556 -0.027 -1.706 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.994 0.020 -0.314 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.922 1.271 -2.303 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.991 0.053 -1.678 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.433 -1.230 -1.232 0.00 0.00 C+0 HETATM 38 C UNK 0 0.020 -1.388 -1.030 0.00 0.00 C+0 HETATM 39 C UNK 0 0.977 -1.343 -2.146 0.00 0.00 C+0 HETATM 40 C UNK 0 0.529 -2.568 -3.055 0.00 0.00 C+0 HETATM 41 O UNK 0 2.251 -1.662 -1.729 0.00 0.00 O+0 HETATM 42 C UNK 0 0.854 -0.127 -3.001 0.00 0.00 C+0 HETATM 43 C UNK 0 1.864 0.019 -4.076 0.00 0.00 C+0 HETATM 44 C UNK 0 3.282 0.271 -3.789 0.00 0.00 C+0 HETATM 45 C UNK 0 3.675 1.571 -3.201 0.00 0.00 C+0 HETATM 46 C UNK 0 5.204 1.587 -3.018 0.00 0.00 C+0 HETATM 47 O UNK 0 3.500 2.531 -4.268 0.00 0.00 O+0 HETATM 48 C UNK 0 3.021 2.134 -2.034 0.00 0.00 C+0 HETATM 49 C UNK 0 2.989 1.507 -0.715 0.00 0.00 C+0 HETATM 50 C UNK 0 4.333 1.382 0.022 0.00 0.00 C+0 HETATM 51 C UNK 0 4.124 0.672 1.325 0.00 0.00 C+0 HETATM 52 C UNK 0 3.659 -0.744 1.051 0.00 0.00 C+0 HETATM 53 O UNK 0 2.970 1.272 1.971 0.00 0.00 O+0 HETATM 54 C UNK 0 5.178 0.702 2.343 0.00 0.00 C+0 HETATM 55 C UNK 0 6.534 0.165 2.095 0.00 0.00 C+0 HETATM 56 C UNK 0 7.246 0.224 3.476 0.00 0.00 C+0 HETATM 57 C UNK 0 7.295 1.556 4.064 0.00 0.00 C+0 HETATM 58 C UNK 0 8.019 1.263 5.473 0.00 0.00 C+0 HETATM 59 O UNK 0 6.032 1.997 4.517 0.00 0.00 O+0 HETATM 60 C UNK 0 8.030 2.645 3.454 0.00 0.00 C+0 HETATM 61 C UNK 0 9.415 2.871 3.275 0.00 0.00 C+0 HETATM 62 C UNK 0 10.609 2.392 2.692 0.00 0.00 C+0 HETATM 63 C UNK 0 11.270 1.098 2.975 0.00 0.00 C+0 HETATM 64 C UNK 0 10.706 -0.166 2.584 0.00 0.00 C+0 HETATM 65 O UNK 0 11.148 1.009 4.498 0.00 0.00 O+0 HETATM 66 C UNK 0 12.762 1.225 2.920 0.00 0.00 C+0 HETATM 67 C UNK 0 13.444 -0.072 3.183 0.00 0.00 C+0 HETATM 68 C UNK 0 14.932 0.284 3.423 0.00 0.00 C+0 HETATM 69 C UNK 0 15.726 -0.941 3.671 0.00 0.00 C+0 HETATM 70 C UNK 0 17.139 -0.361 4.075 0.00 0.00 C+0 HETATM 71 O UNK 0 15.286 -1.674 4.740 0.00 0.00 O+0 HETATM 72 C UNK 0 15.996 -1.819 2.499 0.00 0.00 C+0 HETATM 73 C UNK 0 16.858 -1.379 1.404 0.00 0.00 C+0 HETATM 74 C UNK 0 16.615 -0.185 0.588 0.00 0.00 C+0 HETATM 75 C UNK 0 17.743 0.012 -0.450 0.00 0.00 C+0 HETATM 76 C UNK 0 19.023 0.180 0.384 0.00 0.00 C+0 HETATM 77 O UNK 0 17.501 1.247 -1.068 0.00 0.00 O+0 HETATM 78 C UNK 0 17.900 -1.058 -1.435 0.00 0.00 C+0 HETATM 79 C UNK 0 16.655 -1.229 -2.272 0.00 0.00 C+0 HETATM 80 C UNK 0 16.895 -2.297 -3.302 0.00 0.00 C+0 HETATM 81 C UNK 0 16.886 -2.039 -4.600 0.00 0.00 C+0 HETATM 82 C UNK 0 17.118 -3.062 -5.635 0.00 0.00 C+0 HETATM 83 C UNK 0 16.616 -0.622 -5.046 0.00 0.00 C+0 HETATM 84 H UNK 0 -24.509 0.526 1.898 0.00 0.00 H+0 HETATM 85 H UNK 0 -22.802 1.192 1.627 0.00 0.00 H+0 HETATM 86 H UNK 0 -23.706 -1.699 1.079 0.00 0.00 H+0 HETATM 87 H UNK 0 -20.016 -0.916 2.251 0.00 0.00 H+0 HETATM 88 H UNK 0 -20.523 0.734 1.564 0.00 0.00 H+0 HETATM 89 H UNK 0 -21.555 -0.186 2.763 0.00 0.00 H+0 HETATM 90 H UNK 0 -21.436 -2.522 -0.395 0.00 0.00 H+0 HETATM 91 H UNK 0 -21.832 0.967 -0.246 0.00 0.00 H+0 HETATM 92 H UNK 0 -22.232 -0.454 -1.237 0.00 0.00 H+0 HETATM 93 H UNK 0 -20.254 0.421 -2.096 0.00 0.00 H+0 HETATM 94 H UNK 0 -19.974 -1.184 -1.438 0.00 0.00 H+0 HETATM 95 H UNK 0 -18.674 -0.228 0.549 0.00 0.00 H+0 HETATM 96 H UNK 0 -19.584 2.544 -1.790 0.00 0.00 H+0 HETATM 97 H UNK 0 -18.303 1.683 -2.803 0.00 0.00 H+0 HETATM 98 H UNK 0 -17.919 3.128 -1.873 0.00 0.00 H+0 HETATM 99 H UNK 0 -17.285 2.830 0.451 0.00 0.00 H+0 HETATM 100 H UNK 0 -17.049 1.210 1.097 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.920 2.249 -0.086 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.940 2.436 -1.505 0.00 0.00 H+0 HETATM 103 H UNK 0 -16.003 0.131 -2.023 0.00 0.00 H+0 HETATM 104 H UNK 0 -14.217 1.792 -2.183 0.00 0.00 H+0 HETATM 105 H UNK 0 -16.915 -1.598 -0.563 0.00 0.00 H+0 HETATM 106 H UNK 0 -15.788 -2.494 0.460 0.00 0.00 H+0 HETATM 107 H UNK 0 -16.480 -1.045 1.171 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.928 -1.234 -1.986 0.00 0.00 H+0 HETATM 109 H UNK 0 -14.424 0.190 1.602 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.773 -1.401 1.238 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.190 -0.516 -0.456 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.792 1.139 -0.206 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.528 -0.630 1.996 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.136 1.015 2.199 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.206 0.050 2.597 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.679 1.716 1.954 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.127 1.534 2.977 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.463 2.815 1.197 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.321 -0.122 -0.971 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.617 -0.979 0.429 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.738 0.737 0.451 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.594 1.716 -0.737 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.759 0.558 -1.754 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.223 -0.126 -2.455 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.415 -2.777 -0.012 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.973 -3.388 -1.595 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.208 -2.135 -1.569 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.067 -1.292 0.721 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.145 -3.046 -2.143 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.273 -2.183 -3.189 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.643 -0.379 -3.654 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.196 -2.024 -4.105 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.557 -2.065 -2.145 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.288 -1.038 -3.575 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.970 0.542 -0.184 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.950 -0.959 0.156 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.287 0.657 0.319 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.052 1.892 -1.548 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.730 0.898 -0.971 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.769 0.388 -2.691 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.718 -2.012 -2.015 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.012 -1.591 -0.331 0.00 0.00 H+0 HETATM 143 H UNK 0 0.146 -2.436 -0.563 0.00 0.00 H+0 HETATM 144 H UNK 0 0.366 -0.707 -0.166 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.345 -2.256 -3.646 0.00 0.00 H+0 HETATM 146 H UNK 0 1.409 -2.885 -3.630 0.00 0.00 H+0 HETATM 147 H UNK 0 0.244 -3.394 -2.385 0.00 0.00 H+0 HETATM 148 H UNK 0 2.288 -2.420 -1.117 0.00 0.00 H+0 HETATM 149 H UNK 0 0.561 0.729 -2.430 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.096 -0.374 -3.633 0.00 0.00 H+0 HETATM 151 H UNK 0 1.821 -0.949 -4.675 0.00 0.00 H+0 HETATM 152 H UNK 0 1.468 0.767 -4.821 0.00 0.00 H+0 HETATM 153 H UNK 0 3.804 0.233 -4.801 0.00 0.00 H+0 HETATM 154 H UNK 0 3.772 -0.609 -3.266 0.00 0.00 H+0 HETATM 155 H UNK 0 5.531 2.320 -2.285 0.00 0.00 H+0 HETATM 156 H UNK 0 5.585 0.567 -2.803 0.00 0.00 H+0 HETATM 157 H UNK 0 5.716 1.868 -3.974 0.00 0.00 H+0 HETATM 158 H UNK 0 2.520 2.565 -4.372 0.00 0.00 H+0 HETATM 159 H UNK 0 3.530 3.173 -1.838 0.00 0.00 H+0 HETATM 160 H UNK 0 1.968 2.523 -2.240 0.00 0.00 H+0 HETATM 161 H UNK 0 2.459 2.291 -0.040 0.00 0.00 H+0 HETATM 162 H UNK 0 2.344 0.639 -0.561 0.00 0.00 H+0 HETATM 163 H UNK 0 5.085 0.818 -0.533 0.00 0.00 H+0 HETATM 164 H UNK 0 4.755 2.382 0.258 0.00 0.00 H+0 HETATM 165 H UNK 0 3.875 -1.387 1.931 0.00 0.00 H+0 HETATM 166 H UNK 0 2.578 -0.747 0.869 0.00 0.00 H+0 HETATM 167 H UNK 0 4.181 -1.158 0.149 0.00 0.00 H+0 HETATM 168 H UNK 0 2.768 0.627 2.672 0.00 0.00 H+0 HETATM 169 H UNK 0 5.289 1.841 2.575 0.00 0.00 H+0 HETATM 170 H UNK 0 4.759 0.280 3.283 0.00 0.00 H+0 HETATM 171 H UNK 0 7.134 0.622 1.317 0.00 0.00 H+0 HETATM 172 H UNK 0 6.468 -0.928 1.898 0.00 0.00 H+0 HETATM 173 H UNK 0 8.135 -0.403 3.478 0.00 0.00 H+0 HETATM 174 H UNK 0 6.511 -0.414 4.116 0.00 0.00 H+0 HETATM 175 H UNK 0 7.194 0.967 6.121 0.00 0.00 H+0 HETATM 176 H UNK 0 8.435 2.212 5.760 0.00 0.00 H+0 HETATM 177 H UNK 0 8.683 0.419 5.342 0.00 0.00 H+0 HETATM 178 H UNK 0 6.060 2.372 5.411 0.00 0.00 H+0 HETATM 179 H UNK 0 7.516 3.632 3.879 0.00 0.00 H+0 HETATM 180 H UNK 0 7.510 2.742 2.379 0.00 0.00 H+0 HETATM 181 H UNK 0 9.795 3.259 4.406 0.00 0.00 H+0 HETATM 182 H UNK 0 9.412 4.054 2.900 0.00 0.00 H+0 HETATM 183 H UNK 0 10.550 2.466 1.516 0.00 0.00 H+0 HETATM 184 H UNK 0 11.459 3.211 2.818 0.00 0.00 H+0 HETATM 185 H UNK 0 9.817 -0.033 1.880 0.00 0.00 H+0 HETATM 186 H UNK 0 11.419 -0.817 1.962 0.00 0.00 H+0 HETATM 187 H UNK 0 10.432 -0.840 3.435 0.00 0.00 H+0 HETATM 188 H UNK 0 11.525 1.909 4.744 0.00 0.00 H+0 HETATM 189 H UNK 0 13.134 1.982 3.655 0.00 0.00 H+0 HETATM 190 H UNK 0 13.007 1.569 1.872 0.00 0.00 H+0 HETATM 191 H UNK 0 13.066 -0.558 4.089 0.00 0.00 H+0 HETATM 192 H UNK 0 13.382 -0.781 2.349 0.00 0.00 H+0 HETATM 193 H UNK 0 15.235 0.903 2.592 0.00 0.00 H+0 HETATM 194 H UNK 0 14.903 0.949 4.336 0.00 0.00 H+0 HETATM 195 H UNK 0 17.562 -1.127 4.743 0.00 0.00 H+0 HETATM 196 H UNK 0 16.953 0.548 4.682 0.00 0.00 H+0 HETATM 197 H UNK 0 17.771 -0.239 3.210 0.00 0.00 H+0 HETATM 198 H UNK 0 14.722 -1.180 5.383 0.00 0.00 H+0 HETATM 199 H UNK 0 14.997 -2.095 2.043 0.00 0.00 H+0 HETATM 200 H UNK 0 16.381 -2.823 2.848 0.00 0.00 H+0 HETATM 201 H UNK 0 16.806 -2.262 0.635 0.00 0.00 H+0 HETATM 202 H UNK 0 17.978 -1.486 1.668 0.00 0.00 H+0 HETATM 203 H UNK 0 16.799 0.748 1.236 0.00 0.00 H+0 HETATM 204 H UNK 0 15.676 -0.136 0.036 0.00 0.00 H+0 HETATM 205 H UNK 0 19.752 0.774 -0.230 0.00 0.00 H+0 HETATM 206 H UNK 0 19.520 -0.775 0.589 0.00 0.00 H+0 HETATM 207 H UNK 0 18.816 0.747 1.311 0.00 0.00 H+0 HETATM 208 H UNK 0 18.052 1.935 -0.655 0.00 0.00 H+0 HETATM 209 H UNK 0 18.134 -2.033 -0.920 0.00 0.00 H+0 HETATM 210 H UNK 0 18.727 -0.881 -2.158 0.00 0.00 H+0 HETATM 211 H UNK 0 16.427 -0.284 -2.768 0.00 0.00 H+0 HETATM 212 H UNK 0 15.802 -1.531 -1.613 0.00 0.00 H+0 HETATM 213 H UNK 0 17.078 -3.295 -2.958 0.00 0.00 H+0 HETATM 214 H UNK 0 17.303 -4.052 -5.205 0.00 0.00 H+0 HETATM 215 H UNK 0 16.257 -3.057 -6.340 0.00 0.00 H+0 HETATM 216 H UNK 0 18.038 -2.789 -6.214 0.00 0.00 H+0 HETATM 217 H UNK 0 16.721 -0.549 -6.151 0.00 0.00 H+0 HETATM 218 H UNK 0 15.540 -0.437 -4.798 0.00 0.00 H+0 HETATM 219 H UNK 0 17.276 0.090 -4.548 0.00 0.00 H+0 CONECT 1 2 84 85 CONECT 2 1 3 86 CONECT 3 2 4 5 6 CONECT 4 3 87 88 89 CONECT 5 3 90 CONECT 6 3 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 CONECT 9 8 10 11 CONECT 10 9 96 97 98 CONECT 11 9 12 99 100 CONECT 12 11 13 101 102 CONECT 13 12 14 15 103 CONECT 14 13 104 CONECT 15 13 16 17 18 CONECT 16 15 105 106 107 CONECT 17 15 108 CONECT 18 15 19 109 110 CONECT 19 18 20 111 112 CONECT 20 19 21 113 114 CONECT 21 20 22 23 24 CONECT 22 21 115 116 117 CONECT 23 21 118 CONECT 24 21 25 119 120 CONECT 25 24 26 121 122 CONECT 26 25 27 123 124 CONECT 27 26 28 29 30 CONECT 28 27 125 126 127 CONECT 29 27 128 CONECT 30 27 31 129 130 CONECT 31 30 32 131 132 CONECT 32 31 33 133 134 CONECT 33 32 34 35 36 CONECT 34 33 135 136 137 CONECT 35 33 138 CONECT 36 33 37 139 140 CONECT 37 36 38 141 142 CONECT 38 37 39 143 144 CONECT 39 38 40 41 42 CONECT 40 39 145 146 147 CONECT 41 39 148 CONECT 42 39 43 149 150 CONECT 43 42 44 151 152 CONECT 44 43 45 153 154 CONECT 45 44 46 47 48 CONECT 46 45 155 156 157 CONECT 47 45 158 CONECT 48 45 49 159 160 CONECT 49 48 50 161 162 CONECT 50 49 51 163 164 CONECT 51 50 52 53 54 CONECT 52 51 165 166 167 CONECT 53 51 168 CONECT 54 51 55 169 170 CONECT 55 54 56 171 172 CONECT 56 55 57 173 174 CONECT 57 56 58 59 60 CONECT 58 57 175 176 177 CONECT 59 57 178 CONECT 60 57 61 179 180 CONECT 61 60 62 181 182 CONECT 62 61 63 183 184 CONECT 63 62 64 65 66 CONECT 64 63 185 186 187 CONECT 65 63 188 CONECT 66 63 67 189 190 CONECT 67 66 68 191 192 CONECT 68 67 69 193 194 CONECT 69 68 70 71 72 CONECT 70 69 195 196 197 CONECT 71 69 198 CONECT 72 69 73 199 200 CONECT 73 72 74 201 202 CONECT 74 73 75 203 204 CONECT 75 74 76 77 78 CONECT 76 75 205 206 207 CONECT 77 75 208 CONECT 78 75 79 209 210 CONECT 79 78 80 211 212 CONECT 80 79 81 213 CONECT 81 80 82 83 CONECT 82 81 214 215 216 CONECT 83 81 217 218 219 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 10 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 12 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 16 CONECT 106 16 CONECT 107 16 CONECT 108 17 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 22 CONECT 116 22 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 26 CONECT 125 28 CONECT 126 28 CONECT 127 28 CONECT 128 29 CONECT 129 30 CONECT 130 30 CONECT 131 31 CONECT 132 31 CONECT 133 32 CONECT 134 32 CONECT 135 34 CONECT 136 34 CONECT 137 34 CONECT 138 35 CONECT 139 36 CONECT 140 36 CONECT 141 37 CONECT 142 37 CONECT 143 38 CONECT 144 38 CONECT 145 40 CONECT 146 40 CONECT 147 40 CONECT 148 41 CONECT 149 42 CONECT 150 42 CONECT 151 43 CONECT 152 43 CONECT 153 44 CONECT 154 44 CONECT 155 46 CONECT 156 46 CONECT 157 46 CONECT 158 47 CONECT 159 48 CONECT 160 48 CONECT 161 49 CONECT 162 49 CONECT 163 50 CONECT 164 50 CONECT 165 52 CONECT 166 52 CONECT 167 52 CONECT 168 53 CONECT 169 54 CONECT 170 54 CONECT 171 55 CONECT 172 55 CONECT 173 56 CONECT 174 56 CONECT 175 58 CONECT 176 58 CONECT 177 58 CONECT 178 59 CONECT 179 60 CONECT 180 60 CONECT 181 61 CONECT 182 61 CONECT 183 62 CONECT 184 62 CONECT 185 64 CONECT 186 64 CONECT 187 64 CONECT 188 65 CONECT 189 66 CONECT 190 66 CONECT 191 67 CONECT 192 67 CONECT 193 68 CONECT 194 68 CONECT 195 70 CONECT 196 70 CONECT 197 70 CONECT 198 71 CONECT 199 72 CONECT 200 72 CONECT 201 73 CONECT 202 73 CONECT 203 74 CONECT 204 74 CONECT 205 76 CONECT 206 76 CONECT 207 76 CONECT 208 77 CONECT 209 78 CONECT 210 78 CONECT 211 79 CONECT 212 79 CONECT 213 80 CONECT 214 82 CONECT 215 82 CONECT 216 82 CONECT 217 83 CONECT 218 83 CONECT 219 83 MASTER 0 0 0 0 0 0 0 0 219 0 436 0 END SMILES for NP0001830 (Hypsiziprenol-AA14)[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001830 (Hypsiziprenol-AA14)InChI=1S/C70H136O13/c1-17-59(5,72)34-19-31-57(4)32-33-58(71)70(16,83)55-29-54-69(15,82)53-28-52-68(14,81)51-27-50-67(13,80)49-26-48-66(12,79)47-25-46-65(11,78)45-24-44-64(10,77)43-23-42-63(9,76)41-22-40-62(8,75)39-21-38-61(7,74)37-20-36-60(6,73)35-18-30-56(2)3/h17,30-31,58,71-83H,1,18-29,32-55H2,2-16H3/b57-31+/t58-,59-,60-,61+,62-,63-,64-,65+,66-,67-,68-,69-,70+/m1/s1 3D Structure for NP0001830 (Hypsiziprenol-AA14) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H136O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1185.8450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1184.99809 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6E,10R,11S,15R,19R,23R,27R,31S,35S,39S,43S,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,10,11,15,19,23,27,31,35,39,43,47,51-tridecol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6E,10R,11S,15R,19R,23R,27R,31S,35S,39S,43S,47R,51S)-3,7,11,15,19,23,27,31,35,39,43,47,51,55-tetradecamethylhexapentaconta-1,6,54-triene-3,10,11,15,19,23,27,31,35,39,43,47,51-tridecol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H136O13/c1-17-59(5,72)34-19-31-57(4)32-33-58(71)70(16,83)55-29-54-69(15,82)53-28-52-68(14,81)51-27-50-67(13,80)49-26-48-66(12,79)47-25-46-65(11,78)45-24-44-64(10,77)43-23-42-63(9,76)41-22-40-62(8,75)39-21-38-61(7,74)37-20-36-60(6,73)35-18-30-56(2)3/h17,30-31,58,71-83H,1,18-29,32-55H2,2-16H3/b57-31+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BKNRTVSTQAFBDO-PHZVCHTISA-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 | NPA000853 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9019236 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10843942 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
