Showing NP-Card for Hypsiziprenol-A12 (NP0001823)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-A12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypsiziprenol-A12 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-triene-3,11,15,19,23,27,31,35,39,43-decol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001823 (Hypsiziprenol-A12)
Mrv1652307012117063D
186185 0 0 0 0 999 V2000
-15.6929 1.6207 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7643 0.3053 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9887 -0.4953 0.9932 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.1800 0.2661 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3484 -0.8566 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.8114 -1.7910 0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3432 -1.6781 -1.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0081 -1.0449 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7876 0.0584 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9207 0.6901 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4496 0.7046 -2.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4553 -0.1128 -1.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0508 0.4655 -1.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0881 -0.4059 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1829 -1.7748 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5252 -0.6565 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6607 -0.0106 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2376 1.3238 -0.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3602 1.8892 1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7020 1.3424 2.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0387 -0.0540 2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 2.1034 3.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 1.7305 2.4855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2276 1.3955 1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9773 -0.0529 1.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8448 -0.3354 0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1072 0.2494 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -1.7106 0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 0.2796 0.8666 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2470 -0.3204 2.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0615 0.3067 2.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2083 0.2908 2.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 1.1305 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0713 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.9487 1.9275 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4486 -2.1104 1.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4420 -3.2367 1.0311 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6365 -2.9661 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4350 -4.2951 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -2.0376 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -2.6191 -1.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3164 -2.3125 -2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2433 -1.1770 -2.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7097 0.2022 -2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8296 0.6912 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.1179 -3.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.2845 -2.6641 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8567 1.5921 -1.9688 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7857 1.9390 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0995 2.3913 0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7756 2.6504 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 3.6357 -0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 1.3789 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5052 1.7322 0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2010 2.8812 -0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5782 2.7036 -1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2653 4.0122 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 2.6578 -2.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3867 1.5321 -1.9609 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7410 1.3040 -1.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0714 1.1410 -0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5879 0.8914 0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8566 0.7331 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3203 1.9447 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0162 -0.3781 -0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3534 -1.5972 0.0483 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8832 -2.7820 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5846 -3.7245 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8340 -3.5732 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1202 -4.9095 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7196 2.1003 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5461 2.2879 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8061 -0.2448 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4850 -0.2503 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9430 1.3027 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0607 0.1930 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1828 -1.4074 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7682 -2.3498 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.2638 -2.7123 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.6532 1.0311 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5280 1.5519 -3.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3768 -0.0308 -3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4721 1.7225 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2307 0.7895 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4748 -1.1455 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7903 -0.1678 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7169 0.4159 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0912 1.5006 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9762 -2.3953 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2235 -2.3212 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3054 -1.6025 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8601 0.1888 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0288 -0.8766 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4983 -0.0426 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7527 2.0539 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 1.4344 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4601 2.1714 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9432 2.9639 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0248 -0.0711 3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3073 -0.3075 3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9331 -0.8417 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1338 1.6573 4.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 2.8426 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0001 1.2635 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2409 2.0021 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 1.8008 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 -0.6938 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9498 -0.4484 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -0.2430 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 1.3309 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0566 -1.9326 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 1.3606 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 0.0690 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -0.0657 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -1.4031 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9711 -0.0031 3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 1.4113 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.4923 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 1.9572 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 0.4303 3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 1.9972 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.2902 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 -0.5846 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 -1.8887 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -2.5904 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7068 -3.5937 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -5.1266 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -4.2332 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 -4.5628 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -2.2612 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 -1.8453 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -3.5090 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 -3.2747 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -2.1605 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9171 -1.2829 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 0.3770 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2384 0.5024 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 1.0479 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 2.2398 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 1.2121 -3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3213 2.4726 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 0.7930 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 2.7052 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.0246 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 3.5353 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 1.7388 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6654 2.7717 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 4.3529 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3251 1.0446 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8276 0.4668 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1520 0.8235 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5098 1.8097 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 3.8255 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0799 3.1570 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0818 0.3194 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 2.0596 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5222 0.3177 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0054 0.1578 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8337 0.2856 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 1.7730 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7974 2.7768 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9416 -0.4198 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1163 -0.4913 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2652 -1.5425 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7526 -1.6378 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6987 -2.8851 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4703 -2.6688 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3483 -4.4553 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8555 -3.4703 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4945 -5.0836 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0109 -5.7843 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1871 -4.7426 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
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70186 1 0 0 0 0
M END
3D MOL for NP0001823 (Hypsiziprenol-A12)
RDKit 3D
186185 0 0 0 0 0 0 0 0999 V2000
-15.6929 1.6207 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7643 0.3053 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9887 -0.4953 0.9932 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.1800 0.2661 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3484 -0.8566 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.8114 -1.7910 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3432 -1.6781 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0081 -1.0449 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7876 0.0584 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9207 0.6901 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4496 0.7046 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4553 -0.1128 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0508 0.4655 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0881 -0.4059 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1829 -1.7748 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5252 -0.6565 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6607 -0.0106 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2376 1.3238 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3602 1.8892 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2875 1.7305 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 1.3955 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2470 -0.3204 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 0.3067 2.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 0.2908 2.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 1.1305 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0713 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.9487 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 -2.1104 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -3.2367 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -2.9661 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4350 -4.2951 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -2.0376 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -2.6191 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 -2.3125 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -1.1770 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 0.2022 -2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8296 0.6912 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.1179 -3.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.2845 -2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8567 1.5921 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 1.9390 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0995 2.3913 0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7756 2.6504 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 3.6357 -0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 1.3789 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5052 1.7322 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2010 2.8812 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 2.7036 -1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2653 4.0122 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 2.6578 -2.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3867 1.5321 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7410 1.3040 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0714 1.1410 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5879 0.8914 0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8566 0.7331 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3203 1.9447 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0162 -0.3781 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3534 -1.5972 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8832 -2.7820 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5846 -3.7245 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8340 -3.5732 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1202 -4.9095 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7196 2.1003 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5461 2.2879 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8061 -0.2448 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0307 1.4923 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 1.9572 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 0.4303 3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 1.9972 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.2902 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 -0.5846 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8312 -4.0845 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -3.5937 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -5.1266 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -4.2332 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 -4.5628 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -2.2612 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 -1.8453 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -3.5090 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 -3.2747 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -2.1605 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 -1.2099 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -1.2829 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 0.3770 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 1.8343 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 0.5024 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 1.0479 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 2.2398 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 1.2121 -3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3213 2.4726 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 0.7930 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 2.7052 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.0246 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 3.5353 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 1.7388 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6654 2.7717 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 4.3529 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3251 1.0446 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8276 0.4668 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1520 0.8235 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5098 1.8097 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 3.8255 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0799 3.1570 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1792 4.2005 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4293 4.0028 -3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5427 4.8171 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7079 2.5354 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 1.5280 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7951 0.5774 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4995 2.0272 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0818 0.3194 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 2.0596 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5222 0.3177 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0054 0.1578 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8337 0.2856 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 1.7730 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7974 2.7768 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9416 -0.4198 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1163 -0.4913 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2652 -1.5425 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7526 -1.6378 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6987 -2.8851 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4703 -2.6688 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3483 -4.4553 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8555 -3.4703 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4945 -5.0836 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0109 -5.7843 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1871 -4.7426 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 1
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 1
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 1
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 6
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 6
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 1
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 6
44 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 6
50 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
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56 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 6
62 65 1 0
65 66 1 0
66 67 1 0
67 68 2 3
68 69 1 0
68 70 1 0
1 71 1 0
1 72 1 0
2 73 1 0
4 74 1 0
4 75 1 0
4 76 1 0
5 77 1 0
6 78 1 0
6 79 1 0
7 80 1 0
7 81 1 0
8 82 1 0
10 83 1 0
10 84 1 0
10 85 1 0
11 86 1 0
11 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
13 91 1 0
15 92 1 0
15 93 1 0
15 94 1 0
16 95 1 0
17 96 1 0
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18 98 1 0
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19100 1 0
19101 1 0
21102 1 0
21103 1 0
21104 1 0
22105 1 0
23106 1 0
23107 1 0
24108 1 0
24109 1 0
25110 1 0
25111 1 0
27112 1 0
27113 1 0
27114 1 0
28115 1 0
29116 1 0
29117 1 0
30118 1 0
30119 1 0
31120 1 0
31121 1 0
33122 1 0
33123 1 0
33124 1 0
34125 1 0
35126 1 0
35127 1 0
36128 1 0
36129 1 0
37130 1 0
37131 1 0
39132 1 0
39133 1 0
39134 1 0
40135 1 0
41136 1 0
41137 1 0
42138 1 0
42139 1 0
43140 1 0
43141 1 0
45142 1 0
45143 1 0
45144 1 0
46145 1 0
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48148 1 0
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49150 1 0
49151 1 0
51152 1 0
51153 1 0
51154 1 0
52155 1 0
53156 1 0
53157 1 0
54158 1 0
54159 1 0
55160 1 0
55161 1 0
57162 1 0
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58165 1 0
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60168 1 0
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61170 1 0
61171 1 0
63172 1 0
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66178 1 0
66179 1 0
67180 1 0
69181 1 0
69182 1 0
69183 1 0
70184 1 0
70185 1 0
70186 1 0
M END
3D SDF for NP0001823 (Hypsiziprenol-A12)
Mrv1652307012117063D
186185 0 0 0 0 999 V2000
-15.6929 1.6207 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7643 0.3053 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9887 -0.4953 0.9932 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.1800 0.2661 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3484 -0.8566 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.8114 -1.7910 0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.3432 -1.6781 -1.1588 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0081 -1.0449 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7876 0.0584 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9207 0.6901 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4496 0.7046 -2.0142 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4553 -0.1128 -1.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0508 0.4655 -1.3094 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0881 -0.4059 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1829 -1.7748 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5252 -0.6565 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6607 -0.0106 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2376 1.3238 -0.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3602 1.8892 1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7020 1.3424 2.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0387 -0.0540 2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 2.1034 3.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 1.7305 2.4855 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2276 1.3955 1.5277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9773 -0.0529 1.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8448 -0.3354 0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1072 0.2494 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -1.7106 0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 0.2796 0.8666 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2470 -0.3204 2.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0615 0.3067 2.8384 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2083 0.2908 2.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 1.1305 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0713 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.9487 1.9275 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4486 -2.1104 1.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4420 -3.2367 1.0311 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6365 -2.9661 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4350 -4.2951 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -2.0376 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -2.6191 -1.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3164 -2.3125 -2.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2433 -1.1770 -2.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7097 0.2022 -2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8296 0.6912 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.1179 -3.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.2845 -2.6641 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8567 1.5921 -1.9688 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7857 1.9390 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0995 2.3913 0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7756 2.6504 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 3.6357 -0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 1.3789 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5052 1.7322 0.4949 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2010 2.8812 -0.1531 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5782 2.7036 -1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2653 4.0122 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 2.6578 -2.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3867 1.5321 -1.9609 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7410 1.3040 -1.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0714 1.1410 -0.0559 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5879 0.8914 0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8566 0.7331 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3203 1.9447 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0162 -0.3781 -0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3534 -1.5972 0.0483 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8832 -2.7820 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5846 -3.7245 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8340 -3.5732 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1202 -4.9095 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7196 2.1003 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5461 2.2879 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8061 -0.2448 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4850 -0.2503 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9430 1.3027 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0607 0.1930 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.1828 -1.4074 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7527 2.0539 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1338 1.6573 4.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2609 2.8426 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0001 1.2635 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2409 2.0021 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 1.8008 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 -0.6938 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9498 -0.4484 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -0.2430 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6362 1.3606 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7224 0.0690 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1427 -0.0657 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9711 -0.0031 3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0307 1.4923 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 1.9572 3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 0.4303 3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 1.9972 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3633 -1.2902 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9422 -0.5846 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1611 -1.8887 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -2.5904 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 -4.0845 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -3.5937 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 -5.1266 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 -4.2332 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 -4.5628 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -2.2612 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4932 -1.8453 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 -3.5090 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 -3.2747 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -2.1605 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9551 -1.2099 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 -1.2829 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 0.3770 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 1.8343 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 0.5024 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 1.0479 -3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9693 2.2398 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 1.2121 -3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3213 2.4726 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 0.7930 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 2.7052 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.0246 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 3.5353 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 1.7388 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6654 2.7717 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 4.3529 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3251 1.0446 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8276 0.4668 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1520 0.8235 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5098 1.8097 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 3.8255 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0799 3.1570 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1792 4.2005 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4293 4.0028 -3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5427 4.8171 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7079 2.5354 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 1.5280 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7951 0.5774 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4995 2.0272 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0818 0.3194 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 2.0596 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5222 0.3177 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0054 0.1578 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8337 0.2856 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 1.7730 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7974 2.7768 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9416 -0.4198 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1163 -0.4913 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2652 -1.5425 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.6987 -2.8851 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4703 -2.6688 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3483 -4.4553 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8555 -3.4703 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4945 -5.0836 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0109 -5.7843 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1871 -4.7426 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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50 51 1 0 0 0 0
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56 57 1 0 0 0 0
56 58 1 6 0 0 0
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60 61 1 0 0 0 0
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68 70 1 0 0 0 0
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1 72 1 0 0 0 0
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4 74 1 0 0 0 0
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6 79 1 0 0 0 0
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10 83 1 0 0 0 0
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10 85 1 0 0 0 0
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21102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
27112 1 0 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
29117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
33124 1 0 0 0 0
34125 1 0 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
36128 1 0 0 0 0
36129 1 0 0 0 0
37130 1 0 0 0 0
37131 1 0 0 0 0
39132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
42138 1 0 0 0 0
42139 1 0 0 0 0
43140 1 0 0 0 0
43141 1 0 0 0 0
45142 1 0 0 0 0
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51152 1 0 0 0 0
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51154 1 0 0 0 0
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58165 1 0 0 0 0
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60169 1 0 0 0 0
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61171 1 0 0 0 0
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65176 1 0 0 0 0
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66178 1 0 0 0 0
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69181 1 0 0 0 0
69182 1 0 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
70186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001823
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/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/C60H116O10/c1-15-51(5,61)30-17-28-50(4)29-18-32-53(7,63)34-20-36-55(9,65)38-22-40-57(11,67)42-24-44-59(13,69)46-26-48-60(14,70)47-25-45-58(12,68)43-23-41-56(10,66)39-21-37-54(8,64)35-19-33-52(6,62)31-16-27-49(2)3/h15,27-28,61-70H,1,16-26,29-48H2,2-14H3/b50-28+/t51-,52+,53-,54+,55-,56+,57-,58+,59-,60+/m0/s1
> <INCHI_KEY>
UOLQNQFKWOZVQC-JKFXLZRDSA-N
> <FORMULA>
C60H116O10
> <MOLECULAR_WEIGHT>
997.578
> <EXACT_MASS>
996.856849935
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
123.10531148382947
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol
> <ALOGPS_LOGP>
5.23
> <JCHEM_LOGP>
10.35640193966667
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.302362233319943
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302362233319695
> <JCHEM_PKA_STRONGEST_BASIC>
-0.004374029567230875
> <JCHEM_POLAR_SURFACE_AREA>
202.29999999999998
> <JCHEM_REFRACTIVITY>
296.4144999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.66e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001823 (Hypsiziprenol-A12)
RDKit 3D
186185 0 0 0 0 0 0 0 0999 V2000
-15.6929 1.6207 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7643 0.3053 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9887 -0.4953 0.9932 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.1800 0.2661 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3484 -0.8566 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.8114 -1.7910 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3432 -1.6781 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0081 -1.0449 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7876 0.0584 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9207 0.6901 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4496 0.7046 -2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4553 -0.1128 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0508 0.4655 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0881 -0.4059 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1829 -1.7748 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5252 -0.6565 0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6607 -0.0106 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2376 1.3238 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3602 1.8892 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7020 1.3424 2.2545 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0387 -0.0540 2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3707 2.1034 3.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2875 1.7305 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 1.3955 1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 -0.0529 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 -0.3354 0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1072 0.2494 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 -1.7106 0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 0.2796 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 -0.3204 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0615 0.3067 2.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 0.2908 2.1273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2225 1.1305 3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 1.0713 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -0.9487 1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 -2.1104 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 -3.2367 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -2.9661 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4350 -4.2951 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 -2.0376 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -2.6191 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 -2.3125 -2.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -1.1770 -2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 0.2022 -2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8296 0.6912 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.1179 -3.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5977 1.2845 -2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8567 1.5921 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7857 1.9390 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0995 2.3913 0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7756 2.6504 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 3.6357 -0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1523 1.3789 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5052 1.7322 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2010 2.8812 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5782 2.7036 -1.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2653 4.0122 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 2.6578 -2.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3867 1.5321 -1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7410 1.3040 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0714 1.1410 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5879 0.8914 0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8566 0.7331 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3203 1.9447 -0.4489 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0162 -0.3781 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7729 1.2121 -3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3213 2.4726 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 0.7930 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 2.7052 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.0246 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1462 3.5353 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 1.7388 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6654 2.7717 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 4.3529 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3251 1.0446 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8276 0.4668 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1520 0.8235 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5098 1.8097 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 3.8255 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0799 3.1570 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1792 4.2005 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4293 4.0028 -3.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5427 4.8171 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7079 2.5354 -3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4451 1.5280 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7951 0.5774 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4995 2.0272 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0818 0.3194 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9502 2.0596 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5222 0.3177 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0054 0.1578 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8337 0.2856 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7548 1.7730 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7974 2.7768 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9416 -0.4198 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1163 -0.4913 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2652 -1.5425 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7526 -1.6378 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6987 -2.8851 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4703 -2.6688 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.4945 -5.0836 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0109 -5.7843 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1871 -4.7426 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0001823 (Hypsiziprenol-A12)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 -15.693 1.621 1.207 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.764 0.305 1.114 0.00 0.00 C+0 HETATM 3 C UNK 0 -16.989 -0.495 0.993 0.00 0.00 C+0 HETATM 4 C UNK 0 -18.180 0.266 0.452 0.00 0.00 C+0 HETATM 5 O UNK 0 -17.348 -0.857 2.315 0.00 0.00 O+0 HETATM 6 C UNK 0 -16.811 -1.791 0.250 0.00 0.00 C+0 HETATM 7 C UNK 0 -16.343 -1.678 -1.159 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.008 -1.045 -1.239 0.00 0.00 C+0 HETATM 9 C UNK 0 -14.788 0.058 -1.910 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.921 0.690 -2.612 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.450 0.705 -2.014 0.00 0.00 C+0 HETATM 12 C UNK 0 -12.455 -0.113 -1.258 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.051 0.466 -1.309 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.088 -0.406 -0.525 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.183 -1.775 -1.244 0.00 0.00 C+0 HETATM 16 O UNK 0 -10.525 -0.657 0.757 0.00 0.00 O+0 HETATM 17 C UNK 0 -8.661 -0.011 -0.671 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.238 1.324 -0.272 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.360 1.889 1.046 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.702 1.342 2.255 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.039 -0.054 2.655 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.371 2.103 3.332 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.287 1.730 2.486 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.228 1.395 1.528 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.977 -0.053 1.274 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.845 -0.335 0.315 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.107 0.249 -1.058 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.762 -1.711 0.160 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.582 0.280 0.867 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.247 -0.320 2.198 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.062 0.307 2.838 0.00 0.00 C+0 HETATM 32 C UNK 0 0.208 0.291 2.127 0.00 0.00 C+0 HETATM 33 C UNK 0 1.222 1.131 3.047 0.00 0.00 C+0 HETATM 34 O UNK 0 0.183 1.071 0.967 0.00 0.00 O+0 HETATM 35 C UNK 0 0.998 -0.949 1.928 0.00 0.00 C+0 HETATM 36 C UNK 0 0.449 -2.110 1.218 0.00 0.00 C+0 HETATM 37 C UNK 0 1.442 -3.237 1.031 0.00 0.00 C+0 HETATM 38 C UNK 0 2.636 -2.966 0.186 0.00 0.00 C+0 HETATM 39 C UNK 0 3.435 -4.295 0.218 0.00 0.00 C+0 HETATM 40 O UNK 0 3.454 -2.038 0.745 0.00 0.00 O+0 HETATM 41 C UNK 0 2.289 -2.619 -1.226 0.00 0.00 C+0 HETATM 42 C UNK 0 3.316 -2.313 -2.198 0.00 0.00 C+0 HETATM 43 C UNK 0 4.243 -1.177 -2.145 0.00 0.00 C+0 HETATM 44 C UNK 0 3.710 0.202 -2.202 0.00 0.00 C+0 HETATM 45 C UNK 0 2.830 0.691 -1.108 0.00 0.00 C+0 HETATM 46 O UNK 0 2.738 0.118 -3.334 0.00 0.00 O+0 HETATM 47 C UNK 0 4.598 1.285 -2.664 0.00 0.00 C+0 HETATM 48 C UNK 0 5.857 1.592 -1.969 0.00 0.00 C+0 HETATM 49 C UNK 0 5.786 1.939 -0.528 0.00 0.00 C+0 HETATM 50 C UNK 0 7.099 2.391 0.078 0.00 0.00 C+0 HETATM 51 C UNK 0 6.776 2.650 1.553 0.00 0.00 C+0 HETATM 52 O UNK 0 7.352 3.636 -0.546 0.00 0.00 O+0 HETATM 53 C UNK 0 8.152 1.379 -0.059 0.00 0.00 C+0 HETATM 54 C UNK 0 9.505 1.732 0.495 0.00 0.00 C+0 HETATM 55 C UNK 0 10.201 2.881 -0.153 0.00 0.00 C+0 HETATM 56 C UNK 0 10.578 2.704 -1.577 0.00 0.00 C+0 HETATM 57 C UNK 0 11.265 4.012 -2.040 0.00 0.00 C+0 HETATM 58 O UNK 0 9.412 2.658 -2.366 0.00 0.00 O+0 HETATM 59 C UNK 0 11.387 1.532 -1.961 0.00 0.00 C+0 HETATM 60 C UNK 0 12.741 1.304 -1.482 0.00 0.00 C+0 HETATM 61 C UNK 0 13.071 1.141 -0.056 0.00 0.00 C+0 HETATM 62 C UNK 0 14.588 0.891 0.037 0.00 0.00 C+0 HETATM 63 C UNK 0 14.857 0.733 1.540 0.00 0.00 C+0 HETATM 64 O UNK 0 15.320 1.945 -0.449 0.00 0.00 O+0 HETATM 65 C UNK 0 15.016 -0.378 -0.604 0.00 0.00 C+0 HETATM 66 C UNK 0 14.353 -1.597 0.048 0.00 0.00 C+0 HETATM 67 C UNK 0 14.883 -2.782 -0.681 0.00 0.00 C+0 HETATM 68 C UNK 0 15.585 -3.724 -0.055 0.00 0.00 C+0 HETATM 69 C UNK 0 15.834 -3.573 1.401 0.00 0.00 C+0 HETATM 70 C UNK 0 16.120 -4.910 -0.765 0.00 0.00 C+0 HETATM 71 H UNK 0 -14.720 2.100 1.293 0.00 0.00 H+0 HETATM 72 H UNK 0 -16.546 2.288 1.208 0.00 0.00 H+0 HETATM 73 H UNK 0 -14.806 -0.245 1.139 0.00 0.00 H+0 HETATM 74 H UNK 0 -18.485 -0.250 -0.499 0.00 0.00 H+0 HETATM 75 H UNK 0 -17.943 1.303 0.165 0.00 0.00 H+0 HETATM 76 H UNK 0 -19.061 0.193 1.112 0.00 0.00 H+0 HETATM 77 H UNK 0 -18.183 -1.407 2.278 0.00 0.00 H+0 HETATM 78 H UNK 0 -17.768 -2.350 0.342 0.00 0.00 H+0 HETATM 79 H UNK 0 -16.070 -2.391 0.856 0.00 0.00 H+0 HETATM 80 H UNK 0 -16.264 -2.712 -1.576 0.00 0.00 H+0 HETATM 81 H UNK 0 -17.083 -1.134 -1.803 0.00 0.00 H+0 HETATM 82 H UNK 0 -14.189 -1.544 -0.713 0.00 0.00 H+0 HETATM 83 H UNK 0 -16.653 1.031 -1.857 0.00 0.00 H+0 HETATM 84 H UNK 0 -15.528 1.552 -3.203 0.00 0.00 H+0 HETATM 85 H UNK 0 -16.377 -0.031 -3.342 0.00 0.00 H+0 HETATM 86 H UNK 0 -13.472 1.722 -1.586 0.00 0.00 H+0 HETATM 87 H UNK 0 -13.231 0.790 -3.094 0.00 0.00 H+0 HETATM 88 H UNK 0 -12.475 -1.145 -1.661 0.00 0.00 H+0 HETATM 89 H UNK 0 -12.790 -0.168 -0.202 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.717 0.416 -2.364 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.091 1.501 -0.998 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.976 -2.395 -0.827 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.223 -2.321 -1.140 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.305 -1.603 -2.347 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.860 0.189 1.159 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.029 -0.877 -0.363 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.498 -0.043 -1.818 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.753 2.054 -1.001 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.160 1.434 -0.623 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.460 2.171 1.271 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.943 2.964 0.975 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.025 -0.071 3.179 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.307 -0.308 3.485 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.933 -0.842 1.929 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.134 1.657 4.175 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.261 2.843 2.748 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.000 1.264 3.477 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.241 2.002 0.585 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.271 1.801 2.015 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.853 -0.694 2.150 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.950 -0.448 0.810 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.009 -0.243 -1.523 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.210 1.331 -1.084 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.251 -0.037 -1.700 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.057 -1.933 -0.496 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.636 1.361 0.953 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.722 0.069 0.169 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.143 -0.066 2.869 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.178 -1.403 2.084 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.971 -0.003 3.932 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.350 1.411 2.966 0.00 0.00 H+0 HETATM 122 H UNK 0 2.031 1.492 2.424 0.00 0.00 H+0 HETATM 123 H UNK 0 0.678 1.957 3.496 0.00 0.00 H+0 HETATM 124 H UNK 0 1.616 0.430 3.797 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.035 1.997 1.211 0.00 0.00 H+0 HETATM 126 H UNK 0 1.363 -1.290 2.962 0.00 0.00 H+0 HETATM 127 H UNK 0 1.942 -0.585 1.405 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.161 -1.889 0.326 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.294 -2.590 1.946 0.00 0.00 H+0 HETATM 130 H UNK 0 0.831 -4.085 0.592 0.00 0.00 H+0 HETATM 131 H UNK 0 1.707 -3.594 2.047 0.00 0.00 H+0 HETATM 132 H UNK 0 2.815 -5.127 -0.173 0.00 0.00 H+0 HETATM 133 H UNK 0 4.342 -4.233 -0.371 0.00 0.00 H+0 HETATM 134 H UNK 0 3.665 -4.563 1.272 0.00 0.00 H+0 HETATM 135 H UNK 0 3.678 -2.261 1.686 0.00 0.00 H+0 HETATM 136 H UNK 0 1.493 -1.845 -1.215 0.00 0.00 H+0 HETATM 137 H UNK 0 1.710 -3.509 -1.692 0.00 0.00 H+0 HETATM 138 H UNK 0 3.896 -3.275 -2.521 0.00 0.00 H+0 HETATM 139 H UNK 0 2.743 -2.160 -3.199 0.00 0.00 H+0 HETATM 140 H UNK 0 4.955 -1.210 -1.277 0.00 0.00 H+0 HETATM 141 H UNK 0 4.917 -1.283 -3.063 0.00 0.00 H+0 HETATM 142 H UNK 0 1.782 0.377 -1.191 0.00 0.00 H+0 HETATM 143 H UNK 0 2.748 1.834 -1.260 0.00 0.00 H+0 HETATM 144 H UNK 0 3.238 0.502 -0.111 0.00 0.00 H+0 HETATM 145 H UNK 0 2.545 1.048 -3.563 0.00 0.00 H+0 HETATM 146 H UNK 0 3.969 2.240 -2.616 0.00 0.00 H+0 HETATM 147 H UNK 0 4.773 1.212 -3.796 0.00 0.00 H+0 HETATM 148 H UNK 0 6.321 2.473 -2.512 0.00 0.00 H+0 HETATM 149 H UNK 0 6.632 0.793 -2.074 0.00 0.00 H+0 HETATM 150 H UNK 0 5.029 2.705 -0.284 0.00 0.00 H+0 HETATM 151 H UNK 0 5.505 1.025 0.081 0.00 0.00 H+0 HETATM 152 H UNK 0 6.146 3.535 1.621 0.00 0.00 H+0 HETATM 153 H UNK 0 6.237 1.739 1.912 0.00 0.00 H+0 HETATM 154 H UNK 0 7.665 2.772 2.160 0.00 0.00 H+0 HETATM 155 H UNK 0 7.113 4.353 0.074 0.00 0.00 H+0 HETATM 156 H UNK 0 8.325 1.045 -1.097 0.00 0.00 H+0 HETATM 157 H UNK 0 7.828 0.467 0.504 0.00 0.00 H+0 HETATM 158 H UNK 0 10.152 0.824 0.306 0.00 0.00 H+0 HETATM 159 H UNK 0 9.510 1.810 1.612 0.00 0.00 H+0 HETATM 160 H UNK 0 9.562 3.825 -0.089 0.00 0.00 H+0 HETATM 161 H UNK 0 11.080 3.157 0.448 0.00 0.00 H+0 HETATM 162 H UNK 0 12.179 4.200 -1.463 0.00 0.00 H+0 HETATM 163 H UNK 0 11.429 4.003 -3.115 0.00 0.00 H+0 HETATM 164 H UNK 0 10.543 4.817 -1.801 0.00 0.00 H+0 HETATM 165 H UNK 0 9.708 2.535 -3.296 0.00 0.00 H+0 HETATM 166 H UNK 0 11.445 1.528 -3.112 0.00 0.00 H+0 HETATM 167 H UNK 0 10.795 0.577 -1.773 0.00 0.00 H+0 HETATM 168 H UNK 0 13.499 2.027 -1.924 0.00 0.00 H+0 HETATM 169 H UNK 0 13.082 0.319 -1.980 0.00 0.00 H+0 HETATM 170 H UNK 0 12.950 2.060 0.574 0.00 0.00 H+0 HETATM 171 H UNK 0 12.522 0.318 0.409 0.00 0.00 H+0 HETATM 172 H UNK 0 14.005 0.158 1.982 0.00 0.00 H+0 HETATM 173 H UNK 0 15.834 0.286 1.725 0.00 0.00 H+0 HETATM 174 H UNK 0 14.755 1.773 1.953 0.00 0.00 H+0 HETATM 175 H UNK 0 14.797 2.777 -0.464 0.00 0.00 H+0 HETATM 176 H UNK 0 14.942 -0.420 -1.699 0.00 0.00 H+0 HETATM 177 H UNK 0 16.116 -0.491 -0.378 0.00 0.00 H+0 HETATM 178 H UNK 0 13.265 -1.543 0.050 0.00 0.00 H+0 HETATM 179 H UNK 0 14.753 -1.638 1.084 0.00 0.00 H+0 HETATM 180 H UNK 0 14.699 -2.885 -1.730 0.00 0.00 H+0 HETATM 181 H UNK 0 16.470 -2.669 1.591 0.00 0.00 H+0 HETATM 182 H UNK 0 16.348 -4.455 1.796 0.00 0.00 H+0 HETATM 183 H UNK 0 14.855 -3.470 1.944 0.00 0.00 H+0 HETATM 184 H UNK 0 15.495 -5.084 -1.691 0.00 0.00 H+0 HETATM 185 H UNK 0 16.011 -5.784 -0.097 0.00 0.00 H+0 HETATM 186 H UNK 0 17.187 -4.743 -1.084 0.00 0.00 H+0 CONECT 1 2 71 72 CONECT 2 1 3 73 CONECT 3 2 4 5 6 CONECT 4 3 74 75 76 CONECT 5 3 77 CONECT 6 3 7 78 79 CONECT 7 6 8 80 81 CONECT 8 7 9 82 CONECT 9 8 10 11 CONECT 10 9 83 84 85 CONECT 11 9 12 86 87 CONECT 12 11 13 88 89 CONECT 13 12 14 90 91 CONECT 14 13 15 16 17 CONECT 15 14 92 93 94 CONECT 16 14 95 CONECT 17 14 18 96 97 CONECT 18 17 19 98 99 CONECT 19 18 20 100 101 CONECT 20 19 21 22 23 CONECT 21 20 102 103 104 CONECT 22 20 105 CONECT 23 20 24 106 107 CONECT 24 23 25 108 109 CONECT 25 24 26 110 111 CONECT 26 25 27 28 29 CONECT 27 26 112 113 114 CONECT 28 26 115 CONECT 29 26 30 116 117 CONECT 30 29 31 118 119 CONECT 31 30 32 120 121 CONECT 32 31 33 34 35 CONECT 33 32 122 123 124 CONECT 34 32 125 CONECT 35 32 36 126 127 CONECT 36 35 37 128 129 CONECT 37 36 38 130 131 CONECT 38 37 39 40 41 CONECT 39 38 132 133 134 CONECT 40 38 135 CONECT 41 38 42 136 137 CONECT 42 41 43 138 139 CONECT 43 42 44 140 141 CONECT 44 43 45 46 47 CONECT 45 44 142 143 144 CONECT 46 44 145 CONECT 47 44 48 146 147 CONECT 48 47 49 148 149 CONECT 49 48 50 150 151 CONECT 50 49 51 52 53 CONECT 51 50 152 153 154 CONECT 52 50 155 CONECT 53 50 54 156 157 CONECT 54 53 55 158 159 CONECT 55 54 56 160 161 CONECT 56 55 57 58 59 CONECT 57 56 162 163 164 CONECT 58 56 165 CONECT 59 56 60 166 167 CONECT 60 59 61 168 169 CONECT 61 60 62 170 171 CONECT 62 61 63 64 65 CONECT 63 62 172 173 174 CONECT 64 62 175 CONECT 65 62 66 176 177 CONECT 66 65 67 178 179 CONECT 67 66 68 180 CONECT 68 67 69 70 CONECT 69 68 181 182 183 CONECT 70 68 184 185 186 CONECT 71 1 CONECT 72 1 CONECT 73 2 CONECT 74 4 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 6 CONECT 79 6 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 10 CONECT 84 10 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 15 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 18 CONECT 99 18 CONECT 100 19 CONECT 101 19 CONECT 102 21 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 24 CONECT 110 25 CONECT 111 25 CONECT 112 27 CONECT 113 27 CONECT 114 27 CONECT 115 28 CONECT 116 29 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 33 CONECT 123 33 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 37 CONECT 131 37 CONECT 132 39 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 41 CONECT 138 42 CONECT 139 42 CONECT 140 43 CONECT 141 43 CONECT 142 45 CONECT 143 45 CONECT 144 45 CONECT 145 46 CONECT 146 47 CONECT 147 47 CONECT 148 48 CONECT 149 48 CONECT 150 49 CONECT 151 49 CONECT 152 51 CONECT 153 51 CONECT 154 51 CONECT 155 52 CONECT 156 53 CONECT 157 53 CONECT 158 54 CONECT 159 54 CONECT 160 55 CONECT 161 55 CONECT 162 57 CONECT 163 57 CONECT 164 57 CONECT 165 58 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 60 CONECT 170 61 CONECT 171 61 CONECT 172 63 CONECT 173 63 CONECT 174 63 CONECT 175 64 CONECT 176 65 CONECT 177 65 CONECT 178 66 CONECT 179 66 CONECT 180 67 CONECT 181 69 CONECT 182 69 CONECT 183 69 CONECT 184 70 CONECT 185 70 CONECT 186 70 MASTER 0 0 0 0 0 0 0 0 186 0 370 0 END SMILES for NP0001823 (Hypsiziprenol-A12)[H]O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/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 NP0001823 (Hypsiziprenol-A12)InChI=1S/C60H116O10/c1-15-51(5,61)30-17-28-50(4)29-18-32-53(7,63)34-20-36-55(9,65)38-22-40-57(11,67)42-24-44-59(13,69)46-26-48-60(14,70)47-25-45-58(12,68)43-23-41-56(10,66)39-21-37-54(8,64)35-19-33-52(6,62)31-16-27-49(2)3/h15,27-28,61-70H,1,16-26,29-48H2,2-14H3/b50-28+/t51-,52+,53-,54+,55-,56+,57-,58+,59-,60+/m0/s1 3D Structure for NP0001823 (Hypsiziprenol-A12) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H116O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 997.5780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 996.85685 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)CCC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H116O10/c1-15-51(5,61)30-17-28-50(4)29-18-32-53(7,63)34-20-36-55(9,65)38-22-40-57(11,67)42-24-44-59(13,69)46-26-48-60(14,70)47-25-45-58(12,68)43-23-41-56(10,66)39-21-37-54(8,64)35-19-33-52(6,62)31-16-27-49(2)3/h15,27-28,61-70H,1,16-26,29-48H2,2-14H3/b50-28+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UOLQNQFKWOZVQC-JKFXLZRDSA-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 | NPA003950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4981228 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 6480648 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
