Showing NP-Card for Hypsiziprenol-AA12 (NP0001828)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-AA12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-AA12 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-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001828 (Hypsiziprenol-AA12)
Mrv1652307012117063D
187186 0 0 0 0 999 V2000
-21.5949 0.8234 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0001828 (Hypsiziprenol-AA12)
RDKit 3D
187186 0 0 0 0 0 0 0 0999 V2000
-21.5949 0.8234 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7351 0.1502 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
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-21.7005 -0.3382 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.3314 0.1184 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0778 0.3371 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6265 -0.0493 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2177 -1.0083 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2780 -1.7356 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7587 -1.4116 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0001 -0.5553 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4919 -0.7682 1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0434 0.1912 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0883 -2.0866 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2258 1.8179 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 1.2869 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4400 2.3624 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4842 1.5101 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6694 0.9857 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0462 1.3413 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4115 2.6165 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 -0.6384 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0302 2.5485 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 1.0396 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0403 1.4420 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.4820 0.5991 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.1082 0.5672 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.7040 -0.6840 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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71185 1 0
71186 1 0
71187 1 0
M END
3D SDF for NP0001828 (Hypsiziprenol-AA12)
Mrv1652307012117063D
187186 0 0 0 0 999 V2000
-21.5949 0.8234 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
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-19.3314 0.1184 -0.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.0778 0.3371 1.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.6265 -0.0493 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2177 -1.0083 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2780 -1.7356 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7587 -1.4116 2.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0001 -0.5553 1.5962 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4919 -0.7682 1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0434 0.1912 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0883 -2.0866 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7370 -2.5058 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6478 -3.0384 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2284 -0.3261 1.1442 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3316 0.5480 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1077 0.9984 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2832 0.9096 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.6649 1.2869 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4400 2.3624 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 0.0958 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 1.1548 -0.8017 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4825 0.7160 -1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9433 -0.6139 -0.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2762 -1.0202 -1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3690 -1.0583 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 -2.4567 -0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5220 -0.4902 -0.5406 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7237 0.9769 -0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1238 1.4297 -0.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5973 0.9999 1.1811 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6143 1.5533 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5525 -0.3968 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9809 1.4194 1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1405 0.9391 0.7365 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.5510 0.7031 -1.2984 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4676 0.9879 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6615 -0.6578 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6497 1.5300 -0.7565 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0193 1.2525 -1.2890 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4490 -0.1426 -1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8577 -0.4055 -1.6022 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8162 -0.1234 -3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0874 -1.7580 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9058 0.4376 -0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0284 0.1921 0.5214 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4436 -1.1202 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3323 -1.9411 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5825 -3.2938 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2171 -1.6720 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.6791 0.6787 -3.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-22.2602 1.5576 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2460 2.7840 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 3.1043 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 1.7835 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7857 2.9082 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9794 2.1728 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 0.5292 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 1.5643 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0548 1.4200 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4842 1.5101 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7516 1.3892 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9554 2.5831 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 0.9857 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0462 1.3413 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0302 2.5485 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 1.0396 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0403 1.4420 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2242 -0.1739 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5103 0.4212 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9791 2.2034 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4820 0.5991 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2533 0.4306 -3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4663 2.0666 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7210 -1.0172 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7416 1.3497 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.8071 -0.8270 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1042 0.9576 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.5110 -0.7801 -3.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.7040 -0.6840 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
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35126 1 0 0 0 0
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37129 1 0 0 0 0
37130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
40133 1 0 0 0 0
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40135 1 0 0 0 0
41136 1 0 0 0 0
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71186 1 0 0 0 0
71187 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001828
> <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])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3/b49-27+/t50-,51+,52+,53+,54-,55+,56-,57+,58-,59-,60+/m0/s1
> <INCHI_KEY>
CUPLZMVFUZLYGI-KCLLREKZSA-N
> <FORMULA>
C60H116O11
> <MOLECULAR_WEIGHT>
1013.577
> <EXACT_MASS>
1012.851764555
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
126.90596782423134
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,10S,11R,15S,19S,23R,27S,31S,35R,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol
> <ALOGPS_LOGP>
4.67
> <JCHEM_LOGP>
9.281498332666668
> <ALOGPS_LOGS>
-5.89
> <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>
222.52999999999997
> <JCHEM_REFRACTIVITY>
297.77599999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10S,11R,15S,19S,23R,27S,31S,35R,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001828 (Hypsiziprenol-AA12)
RDKit 3D
187186 0 0 0 0 0 0 0 0999 V2000
-21.5949 0.8234 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7351 0.1502 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7054 0.4334 -0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
-20.9822 1.9271 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.7005 -0.3382 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.3314 0.1184 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0778 0.3371 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6265 -0.0493 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2177 -1.0083 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.2780 -1.7356 3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7587 -1.4116 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0001 -0.5553 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4919 -0.7682 1.5472 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0434 0.1912 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0883 -2.0866 1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.7370 -2.5058 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6478 -3.0384 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6412 -2.4168 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6419 -1.5717 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2284 -0.3261 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3316 0.5480 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1077 0.9984 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9987 1.6832 0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1283 -0.1548 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1453 -0.7192 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 -1.4621 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -0.7083 -1.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3489 -1.8960 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9472 -0.2847 -2.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 0.2019 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3961 1.2977 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 2.2558 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 1.7611 0.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8399 0.9301 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2527 3.0151 1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 1.4156 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 0.9096 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 1.8179 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 1.2869 0.5955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4400 2.3624 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 0.0958 1.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 1.1548 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 0.7160 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 -0.6139 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2762 -1.0202 -1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3690 -1.0583 -2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 -2.4567 -0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5220 -0.4902 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7237 0.9769 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1238 1.4297 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5973 0.9999 1.1811 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6143 1.5533 2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5525 -0.3968 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9809 1.4194 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1405 0.9391 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2051 1.1729 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001828 (Hypsiziprenol-AA12)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 -21.595 0.823 -2.761 0.00 0.00 C+0 HETATM 2 C UNK 0 -20.735 0.150 -2.014 0.00 0.00 C+0 HETATM 3 C UNK 0 -20.705 0.433 -0.532 0.00 0.00 C+0 HETATM 4 C UNK 0 -20.982 1.927 -0.402 0.00 0.00 C+0 HETATM 5 O UNK 0 -21.701 -0.338 0.050 0.00 0.00 O+0 HETATM 6 C UNK 0 -19.331 0.118 -0.070 0.00 0.00 C+0 HETATM 7 C UNK 0 -19.078 0.337 1.410 0.00 0.00 C+0 HETATM 8 C UNK 0 -17.627 -0.049 1.591 0.00 0.00 C+0 HETATM 9 C UNK 0 -17.218 -1.008 2.396 0.00 0.00 C+0 HETATM 10 C UNK 0 -18.278 -1.736 3.165 0.00 0.00 C+0 HETATM 11 C UNK 0 -15.759 -1.412 2.525 0.00 0.00 C+0 HETATM 12 C UNK 0 -15.000 -0.555 1.596 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.492 -0.768 1.547 0.00 0.00 C+0 HETATM 14 O UNK 0 -13.043 0.191 0.584 0.00 0.00 O+0 HETATM 15 C UNK 0 -13.088 -2.087 1.077 0.00 0.00 C+0 HETATM 16 C UNK 0 -13.737 -2.506 -0.233 0.00 0.00 C+0 HETATM 17 O UNK 0 -13.648 -3.038 2.038 0.00 0.00 O+0 HETATM 18 C UNK 0 -11.641 -2.417 1.126 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.642 -1.572 0.463 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.228 -0.326 1.144 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.332 0.548 0.287 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.108 0.998 -0.964 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.999 1.683 0.992 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.128 -0.155 -0.255 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.145 -0.719 0.720 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.042 -1.462 -0.034 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.256 -0.708 -1.002 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.349 -1.896 -1.650 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.947 -0.285 -2.106 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.151 0.202 -0.582 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.396 1.298 0.366 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.276 2.256 0.550 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.917 1.761 0.912 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.840 0.930 2.136 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.253 3.015 1.378 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.131 1.416 -0.268 0.00 0.00 C+0 HETATM 37 C UNK 0 0.283 0.910 -0.104 0.00 0.00 C+0 HETATM 38 C UNK 0 1.226 1.818 0.556 0.00 0.00 C+0 HETATM 39 C UNK 0 2.665 1.287 0.596 0.00 0.00 C+0 HETATM 40 C UNK 0 3.440 2.362 1.350 0.00 0.00 C+0 HETATM 41 O UNK 0 2.621 0.096 1.309 0.00 0.00 O+0 HETATM 42 C UNK 0 3.114 1.155 -0.802 0.00 0.00 C+0 HETATM 43 C UNK 0 4.482 0.716 -1.128 0.00 0.00 C+0 HETATM 44 C UNK 0 4.943 -0.614 -0.655 0.00 0.00 C+0 HETATM 45 C UNK 0 6.276 -1.020 -1.133 0.00 0.00 C+0 HETATM 46 C UNK 0 6.369 -1.058 -2.661 0.00 0.00 C+0 HETATM 47 O UNK 0 6.362 -2.457 -0.832 0.00 0.00 O+0 HETATM 48 C UNK 0 7.522 -0.490 -0.541 0.00 0.00 C+0 HETATM 49 C UNK 0 7.724 0.977 -0.546 0.00 0.00 C+0 HETATM 50 C UNK 0 9.124 1.430 -0.134 0.00 0.00 C+0 HETATM 51 C UNK 0 9.597 1.000 1.181 0.00 0.00 C+0 HETATM 52 C UNK 0 8.614 1.553 2.228 0.00 0.00 C+0 HETATM 53 O UNK 0 9.553 -0.397 1.366 0.00 0.00 O+0 HETATM 54 C UNK 0 10.981 1.419 1.510 0.00 0.00 C+0 HETATM 55 C UNK 0 12.140 0.939 0.737 0.00 0.00 C+0 HETATM 56 C UNK 0 12.205 1.173 -0.715 0.00 0.00 C+0 HETATM 57 C UNK 0 13.551 0.703 -1.298 0.00 0.00 C+0 HETATM 58 C UNK 0 13.468 0.988 -2.798 0.00 0.00 C+0 HETATM 59 O UNK 0 13.662 -0.658 -1.073 0.00 0.00 O+0 HETATM 60 C UNK 0 14.650 1.530 -0.757 0.00 0.00 C+0 HETATM 61 C UNK 0 16.019 1.252 -1.289 0.00 0.00 C+0 HETATM 62 C UNK 0 16.449 -0.143 -1.047 0.00 0.00 C+0 HETATM 63 C UNK 0 17.858 -0.406 -1.602 0.00 0.00 C+0 HETATM 64 C UNK 0 17.816 -0.123 -3.079 0.00 0.00 C+0 HETATM 65 O UNK 0 18.087 -1.758 -1.327 0.00 0.00 O+0 HETATM 66 C UNK 0 18.906 0.438 -0.942 0.00 0.00 C+0 HETATM 67 C UNK 0 19.028 0.192 0.521 0.00 0.00 C+0 HETATM 68 C UNK 0 19.444 -1.120 0.971 0.00 0.00 C+0 HETATM 69 C UNK 0 20.332 -1.941 0.475 0.00 0.00 C+0 HETATM 70 C UNK 0 20.582 -3.294 1.142 0.00 0.00 C+0 HETATM 71 C UNK 0 21.217 -1.672 -0.681 0.00 0.00 C+0 HETATM 72 H UNK 0 -21.679 0.679 -3.835 0.00 0.00 H+0 HETATM 73 H UNK 0 -22.260 1.558 -2.319 0.00 0.00 H+0 HETATM 74 H UNK 0 -20.074 -0.586 -2.455 0.00 0.00 H+0 HETATM 75 H UNK 0 -22.072 2.065 -0.270 0.00 0.00 H+0 HETATM 76 H UNK 0 -20.722 2.466 -1.362 0.00 0.00 H+0 HETATM 77 H UNK 0 -20.381 2.399 0.387 0.00 0.00 H+0 HETATM 78 H UNK 0 -21.800 -1.169 -0.510 0.00 0.00 H+0 HETATM 79 H UNK 0 -19.085 -0.944 -0.294 0.00 0.00 H+0 HETATM 80 H UNK 0 -18.621 0.747 -0.673 0.00 0.00 H+0 HETATM 81 H UNK 0 -19.232 1.370 1.733 0.00 0.00 H+0 HETATM 82 H UNK 0 -19.706 -0.359 1.986 0.00 0.00 H+0 HETATM 83 H UNK 0 -16.936 0.543 1.004 0.00 0.00 H+0 HETATM 84 H UNK 0 -18.836 -1.002 3.820 0.00 0.00 H+0 HETATM 85 H UNK 0 -18.967 -2.275 2.488 0.00 0.00 H+0 HETATM 86 H UNK 0 -17.802 -2.446 3.876 0.00 0.00 H+0 HETATM 87 H UNK 0 -15.782 -2.490 2.240 0.00 0.00 H+0 HETATM 88 H UNK 0 -15.463 -1.267 3.580 0.00 0.00 H+0 HETATM 89 H UNK 0 -15.128 0.506 1.887 0.00 0.00 H+0 HETATM 90 H UNK 0 -15.430 -0.654 0.567 0.00 0.00 H+0 HETATM 91 H UNK 0 -13.082 -0.508 2.523 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.134 1.071 1.006 0.00 0.00 H+0 HETATM 93 H UNK 0 -13.051 -3.282 -0.680 0.00 0.00 H+0 HETATM 94 H UNK 0 -14.700 -3.041 -0.074 0.00 0.00 H+0 HETATM 95 H UNK 0 -13.804 -1.700 -0.970 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.359 -2.688 2.932 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.344 -2.483 2.225 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.517 -3.523 0.816 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.008 -1.388 -0.588 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.733 -2.240 0.269 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.939 0.191 1.751 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.463 -0.708 1.954 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.246 0.148 -1.653 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.390 1.682 -1.505 0.00 0.00 H+0 HETATM 105 H UNK 0 -10.989 1.585 -0.729 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.569 2.364 0.416 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.523 -0.983 -0.916 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.644 0.571 -0.960 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.763 0.068 1.358 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.730 -1.487 1.324 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.606 -2.269 -0.599 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.430 -2.062 0.691 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.042 -2.600 -2.093 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.791 -2.313 -0.805 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.737 -1.400 -2.414 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.383 0.353 -2.644 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.266 -0.445 -0.220 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.764 0.656 -1.545 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.726 0.905 1.387 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.283 1.875 0.026 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.229 2.863 -0.413 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.607 3.051 1.295 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.949 1.138 2.736 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.776 0.917 2.732 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.721 -0.141 1.797 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.867 3.364 2.068 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.000 2.388 -0.865 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.593 0.728 -0.996 0.00 0.00 H+0 HETATM 129 H UNK 0 0.285 -0.125 0.345 0.00 0.00 H+0 HETATM 130 H UNK 0 0.614 0.721 -1.166 0.00 0.00 H+0 HETATM 131 H UNK 0 0.915 2.080 1.598 0.00 0.00 H+0 HETATM 132 H UNK 0 1.246 2.784 -0.031 0.00 0.00 H+0 HETATM 133 H UNK 0 3.904 3.104 0.707 0.00 0.00 H+0 HETATM 134 H UNK 0 4.162 1.784 1.986 0.00 0.00 H+0 HETATM 135 H UNK 0 2.786 2.908 2.084 0.00 0.00 H+0 HETATM 136 H UNK 0 2.506 -0.704 0.747 0.00 0.00 H+0 HETATM 137 H UNK 0 2.979 2.173 -1.281 0.00 0.00 H+0 HETATM 138 H UNK 0 2.354 0.529 -1.363 0.00 0.00 H+0 HETATM 139 H UNK 0 5.168 1.564 -0.906 0.00 0.00 H+0 HETATM 140 H UNK 0 4.516 0.681 -2.275 0.00 0.00 H+0 HETATM 141 H UNK 0 4.201 -1.423 -0.810 0.00 0.00 H+0 HETATM 142 H UNK 0 5.019 -0.534 0.474 0.00 0.00 H+0 HETATM 143 H UNK 0 7.288 -1.646 -2.887 0.00 0.00 H+0 HETATM 144 H UNK 0 5.522 -1.587 -3.092 0.00 0.00 H+0 HETATM 145 H UNK 0 6.547 -0.039 -3.083 0.00 0.00 H+0 HETATM 146 H UNK 0 5.476 -2.787 -1.179 0.00 0.00 H+0 HETATM 147 H UNK 0 8.373 -1.050 -1.018 0.00 0.00 H+0 HETATM 148 H UNK 0 7.483 -0.788 0.566 0.00 0.00 H+0 HETATM 149 H UNK 0 7.055 1.420 0.276 0.00 0.00 H+0 HETATM 150 H UNK 0 7.484 1.510 -1.476 0.00 0.00 H+0 HETATM 151 H UNK 0 9.752 1.389 -1.006 0.00 0.00 H+0 HETATM 152 H UNK 0 8.955 2.583 -0.017 0.00 0.00 H+0 HETATM 153 H UNK 0 7.669 0.986 2.168 0.00 0.00 H+0 HETATM 154 H UNK 0 9.046 1.341 3.232 0.00 0.00 H+0 HETATM 155 H UNK 0 8.412 2.616 2.054 0.00 0.00 H+0 HETATM 156 H UNK 0 9.250 -0.638 2.277 0.00 0.00 H+0 HETATM 157 H UNK 0 11.030 2.549 1.673 0.00 0.00 H+0 HETATM 158 H UNK 0 11.160 1.040 2.583 0.00 0.00 H+0 HETATM 159 H UNK 0 13.040 1.442 1.204 0.00 0.00 H+0 HETATM 160 H UNK 0 12.224 -0.174 0.934 0.00 0.00 H+0 HETATM 161 H UNK 0 11.510 0.421 -1.252 0.00 0.00 H+0 HETATM 162 H UNK 0 11.979 2.203 -0.966 0.00 0.00 H+0 HETATM 163 H UNK 0 12.482 0.599 -3.127 0.00 0.00 H+0 HETATM 164 H UNK 0 14.253 0.431 -3.342 0.00 0.00 H+0 HETATM 165 H UNK 0 13.466 2.067 -2.943 0.00 0.00 H+0 HETATM 166 H UNK 0 12.721 -1.017 -1.127 0.00 0.00 H+0 HETATM 167 H UNK 0 14.742 1.350 0.363 0.00 0.00 H+0 HETATM 168 H UNK 0 14.355 2.601 -0.866 0.00 0.00 H+0 HETATM 169 H UNK 0 16.712 1.999 -0.810 0.00 0.00 H+0 HETATM 170 H UNK 0 16.101 1.506 -2.387 0.00 0.00 H+0 HETATM 171 H UNK 0 16.338 -0.477 -0.005 0.00 0.00 H+0 HETATM 172 H UNK 0 15.807 -0.827 -1.674 0.00 0.00 H+0 HETATM 173 H UNK 0 18.104 0.958 -3.200 0.00 0.00 H+0 HETATM 174 H UNK 0 16.776 -0.196 -3.468 0.00 0.00 H+0 HETATM 175 H UNK 0 18.511 -0.780 -3.656 0.00 0.00 H+0 HETATM 176 H UNK 0 17.279 -2.317 -1.461 0.00 0.00 H+0 HETATM 177 H UNK 0 18.663 1.539 -1.044 0.00 0.00 H+0 HETATM 178 H UNK 0 19.852 0.329 -1.485 0.00 0.00 H+0 HETATM 179 H UNK 0 19.822 0.924 0.888 0.00 0.00 H+0 HETATM 180 H UNK 0 18.108 0.567 1.057 0.00 0.00 H+0 HETATM 181 H UNK 0 18.927 -1.504 1.888 0.00 0.00 H+0 HETATM 182 H UNK 0 19.685 -3.490 1.748 0.00 0.00 H+0 HETATM 183 H UNK 0 20.565 -4.005 0.279 0.00 0.00 H+0 HETATM 184 H UNK 0 21.516 -3.299 1.699 0.00 0.00 H+0 HETATM 185 H UNK 0 22.080 -2.418 -0.703 0.00 0.00 H+0 HETATM 186 H UNK 0 20.737 -1.815 -1.657 0.00 0.00 H+0 HETATM 187 H UNK 0 21.704 -0.684 -0.535 0.00 0.00 H+0 CONECT 1 2 72 73 CONECT 2 1 3 74 CONECT 3 2 4 5 6 CONECT 4 3 75 76 77 CONECT 5 3 78 CONECT 6 3 7 79 80 CONECT 7 6 8 81 82 CONECT 8 7 9 83 CONECT 9 8 10 11 CONECT 10 9 84 85 86 CONECT 11 9 12 87 88 CONECT 12 11 13 89 90 CONECT 13 12 14 15 91 CONECT 14 13 92 CONECT 15 13 16 17 18 CONECT 16 15 93 94 95 CONECT 17 15 96 CONECT 18 15 19 97 98 CONECT 19 18 20 99 100 CONECT 20 19 21 101 102 CONECT 21 20 22 23 24 CONECT 22 21 103 104 105 CONECT 23 21 106 CONECT 24 21 25 107 108 CONECT 25 24 26 109 110 CONECT 26 25 27 111 112 CONECT 27 26 28 29 30 CONECT 28 27 113 114 115 CONECT 29 27 116 CONECT 30 27 31 117 118 CONECT 31 30 32 119 120 CONECT 32 31 33 121 122 CONECT 33 32 34 35 36 CONECT 34 33 123 124 125 CONECT 35 33 126 CONECT 36 33 37 127 128 CONECT 37 36 38 129 130 CONECT 38 37 39 131 132 CONECT 39 38 40 41 42 CONECT 40 39 133 134 135 CONECT 41 39 136 CONECT 42 39 43 137 138 CONECT 43 42 44 139 140 CONECT 44 43 45 141 142 CONECT 45 44 46 47 48 CONECT 46 45 143 144 145 CONECT 47 45 146 CONECT 48 45 49 147 148 CONECT 49 48 50 149 150 CONECT 50 49 51 151 152 CONECT 51 50 52 53 54 CONECT 52 51 153 154 155 CONECT 53 51 156 CONECT 54 51 55 157 158 CONECT 55 54 56 159 160 CONECT 56 55 57 161 162 CONECT 57 56 58 59 60 CONECT 58 57 163 164 165 CONECT 59 57 166 CONECT 60 57 61 167 168 CONECT 61 60 62 169 170 CONECT 62 61 63 171 172 CONECT 63 62 64 65 66 CONECT 64 63 173 174 175 CONECT 65 63 176 CONECT 66 63 67 177 178 CONECT 67 66 68 179 180 CONECT 68 67 69 181 CONECT 69 68 70 71 CONECT 70 69 182 183 184 CONECT 71 69 185 186 187 CONECT 72 1 CONECT 73 1 CONECT 74 2 CONECT 75 4 CONECT 76 4 CONECT 77 4 CONECT 78 5 CONECT 79 6 CONECT 80 6 CONECT 81 7 CONECT 82 7 CONECT 83 8 CONECT 84 10 CONECT 85 10 CONECT 86 10 CONECT 87 11 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 13 CONECT 92 14 CONECT 93 16 CONECT 94 16 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 22 CONECT 104 22 CONECT 105 22 CONECT 106 23 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 26 CONECT 112 26 CONECT 113 28 CONECT 114 28 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 34 CONECT 124 34 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 36 CONECT 129 37 CONECT 130 37 CONECT 131 38 CONECT 132 38 CONECT 133 40 CONECT 134 40 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 42 CONECT 139 43 CONECT 140 43 CONECT 141 44 CONECT 142 44 CONECT 143 46 CONECT 144 46 CONECT 145 46 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 49 CONECT 150 49 CONECT 151 50 CONECT 152 50 CONECT 153 52 CONECT 154 52 CONECT 155 52 CONECT 156 53 CONECT 157 54 CONECT 158 54 CONECT 159 55 CONECT 160 55 CONECT 161 56 CONECT 162 56 CONECT 163 58 CONECT 164 58 CONECT 165 58 CONECT 166 59 CONECT 167 60 CONECT 168 60 CONECT 169 61 CONECT 170 61 CONECT 171 62 CONECT 172 62 CONECT 173 64 CONECT 174 64 CONECT 175 64 CONECT 176 65 CONECT 177 66 CONECT 178 66 CONECT 179 67 CONECT 180 67 CONECT 181 68 CONECT 182 70 CONECT 183 70 CONECT 184 70 CONECT 185 71 CONECT 186 71 CONECT 187 71 MASTER 0 0 0 0 0 0 0 0 187 0 372 0 END SMILES for NP0001828 (Hypsiziprenol-AA12)[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])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0001828 (Hypsiziprenol-AA12)InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3/b49-27+/t50-,51+,52+,53+,54-,55+,56-,57+,58-,59-,60+/m0/s1 3D Structure for NP0001828 (Hypsiziprenol-AA12) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H116O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.5770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.85176 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6E,10S,11R,15S,19S,23R,27S,31S,35R,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6E,10S,11R,15S,19S,23R,27S,31S,35R,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-trien-3,10,11,15,19,23,27,31,35,39,43-undecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)C(O)CC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3/b49-27+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CUPLZMVFUZLYGI-KCLLREKZSA-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 | NPA018292 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4981229 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6480649 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
