Showing NP-Card for [2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate (NP0023596)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:39:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate is found in Cyanobacterium and Lycium barbarum. Based on a literature review very few articles have been published on 1-(hexadecanoyloxy)-3-{[6-({[4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl hexadecanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)
Mrv1652307042108193D
197198 0 0 0 0 999 V2000
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76190 1 0 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
78193 1 0 0 0 0
78194 1 0 0 0 0
79195 1 0 0 0 0
79196 1 0 0 0 0
79197 1 0 0 0 0
M END
3D MOL for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)
RDKit 3D
197198 0 0 0 0 0 0 0 0999 V2000
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19111 1 0
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20113 1 6
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25117 1 1
26118 1 0
26119 1 0
28120 1 1
30121 1 1
31122 1 0
31123 1 0
32124 1 0
33125 1 6
34126 1 0
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78194 1 0
79195 1 0
79196 1 0
79197 1 0
M END
3D SDF for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)
Mrv1652307042108193D
197198 0 0 0 0 999 V2000
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8.1097 1.0379 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6534 0.4629 4.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9392 1.8840 2.5760 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0045 2.7261 1.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1902 3.6316 2.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2337 4.4166 1.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3946 5.3022 2.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4078 6.0199 1.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4761 6.9246 2.5585 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5147 7.5106 1.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4930 8.4294 2.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5792 8.8885 1.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4955 9.8065 1.6130 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3772 10.2009 0.4357 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4510 11.1202 0.9936 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4012 11.5665 -0.0981 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0819 10.3527 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7616 0.9237 4.6617 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5700 0.5457 5.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 2.6055 -0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8840 2.3303 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2826 2.6175 -1.7804 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1727 3.5611 -2.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6830 1.2304 -2.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0403 1.0695 -2.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -3.4982 -2.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4681 -4.3443 -3.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 -4.6854 -4.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 -4.8878 -4.2983 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0198 -6.1256 -3.4272 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3575 -6.7405 -3.6246 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5301 -7.9778 -2.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3781 -7.6377 -1.2908 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5756 -8.7924 -0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6554 -9.9408 -0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1851 -9.5497 -0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3143 -10.7574 -0.4306 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1283 -10.4507 -0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6642 -9.4849 -1.2887 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1477 -9.3337 -0.9968 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7520 -8.4229 -2.0242 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1695 -7.0473 -1.9992 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4016 -6.3837 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8251 3.3329 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9810 2.1043 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4295 2.3536 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 4.8199 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 3.5612 -3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 5.0776 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 4.7794 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2463 3.6075 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9635 2.4709 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 2.1567 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6008 3.3503 -4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2679 0.9891 -4.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3996 1.8244 -3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7766 -0.4617 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0764 0.8022 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7135 -0.7840 -3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 0.4927 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -1.7994 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1762 -2.0772 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4639 -0.4768 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8184 0.1570 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 -1.3022 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8181 -2.5884 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4579 -3.0000 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -2.9050 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 -0.7905 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8191 -0.5091 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 -1.0030 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 -2.2937 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -2.3890 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5451 -3.6922 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -3.1665 -0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 -4.6645 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -3.1794 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 -0.9180 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 -1.2415 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 0.5119 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1217 1.5892 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7870 1.3327 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 2.6743 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7422 1.2555 4.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4090 -2.2510 4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 -3.2529 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -2.1139 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -4.3478 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.7236 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 -2.6043 4.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4363 -0.3711 4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 1.3269 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5083 2.6048 3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5615 3.3414 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3642 2.0215 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9163 4.3357 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 3.1361 3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 5.0617 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 3.7195 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 6.0352 3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 4.7030 3.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7831 5.3033 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 6.6040 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 7.6980 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9681 6.3697 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 8.1334 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 6.7137 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0435 9.3261 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 7.9244 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 9.3302 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 7.9700 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0358 10.6977 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 9.2293 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 9.3054 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 10.7814 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 10.6665 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9252 12.0158 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 12.0948 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1795 12.2178 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 10.6134 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 10.1005 -1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 9.5355 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0193 1.9748 4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1675 -0.3332 6.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 3.5867 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 2.8035 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 2.8658 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9694 3.6577 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1835 1.0851 -3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4096 1.9247 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -5.1973 -5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -4.1646 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2368 -6.8538 -3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 -5.8631 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 -7.0628 -4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 -6.0259 -3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 -8.7326 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -8.4078 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -7.3023 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 -6.7595 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 -8.4484 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6570 -9.1019 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8817 -10.6766 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7928 -10.5180 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9140 -8.7783 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -9.0869 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -11.3104 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -11.4679 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 -11.3765 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -9.9506 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 -9.8628 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 -8.4990 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 -10.3175 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 -8.8254 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 -8.3438 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 -8.8797 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6690 -6.3949 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0924 -7.0626 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5644 -6.6861 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -6.7499 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 -5.2970 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
35 54 1 0 0 0 0
54 55 1 0 0 0 0
25 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
20 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
60 23 1 0 0 0 0
54 28 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 0 0 0 0
3 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
9 98 1 0 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
20113 1 6 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
23116 1 1 0 0 0
25117 1 1 0 0 0
26118 1 0 0 0 0
26119 1 0 0 0 0
28120 1 1 0 0 0
30121 1 1 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 0 0 0 0
33125 1 6 0 0 0
34126 1 0 0 0 0
35127 1 1 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
40130 1 0 0 0 0
40131 1 0 0 0 0
41132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
42135 1 0 0 0 0
43136 1 0 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 0 0 0 0
46143 1 0 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
51152 1 0 0 0 0
51153 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
53156 1 0 0 0 0
53157 1 0 0 0 0
53158 1 0 0 0 0
54159 1 1 0 0 0
55160 1 0 0 0 0
56161 1 1 0 0 0
57162 1 0 0 0 0
58163 1 6 0 0 0
59164 1 0 0 0 0
60165 1 6 0 0 0
61166 1 0 0 0 0
65167 1 0 0 0 0
65168 1 0 0 0 0
66169 1 0 0 0 0
66170 1 0 0 0 0
67171 1 0 0 0 0
67172 1 0 0 0 0
68173 1 0 0 0 0
68174 1 0 0 0 0
69175 1 0 0 0 0
69176 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
71179 1 0 0 0 0
71180 1 0 0 0 0
72181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 0 0 0 0
73184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
75187 1 0 0 0 0
75188 1 0 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
77191 1 0 0 0 0
77192 1 0 0 0 0
78193 1 0 0 0 0
78194 1 0 0 0 0
79195 1 0 0 0 0
79196 1 0 0 0 0
79197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023596
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H118O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(65)73-47-50(76-54(66)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-74-62-59(71)58(70)56(68)52(78-62)49-75-63-60(72)61(57(69)51(46-64)77-63)79-55(67)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-52,56-64,68-72H,4-49H2,1-3H3/t50-,51+,52-,56+,57+,58-,59-,60+,61-,62+,63+/m1/s1
> <INCHI_KEY>
JRWOLNKAGPQJTH-UHFFFAOYSA-N
> <FORMULA>
C63H118O16
> <MOLECULAR_WEIGHT>
1131.621
> <EXACT_MASS>
1130.84198772
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
132.62601230813203
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-{[(2S,3R,4R,5R,6R)-6-({[(2S,3S,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl hexadecanoate
> <ALOGPS_LOGP>
8.13
> <JCHEM_LOGP>
15.382476393000001
> <ALOGPS_LOGS>
-6.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.451524522553502
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932965787875771
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981102792265598
> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996
> <JCHEM_REFRACTIVITY>
306.1169000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecanoyloxy)-3-{[(2S,3R,4R,5R,6R)-6-({[(2S,3S,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)
RDKit 3D
197198 0 0 0 0 0 0 0 0999 V2000
-4.2641 2.8623 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8759 3.8951 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2660 4.3049 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2492 3.1905 -2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
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79197 1 0
M END
PDB for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.264 2.862 -1.650 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.876 3.895 -2.532 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.266 4.305 -2.125 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.249 3.191 -2.122 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.345 2.550 -3.482 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.358 1.439 -3.529 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.034 0.384 -2.533 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.692 -0.223 -2.787 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.390 -1.302 -1.746 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.396 -0.771 -0.352 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.061 -1.805 0.705 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.674 -2.374 0.487 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.632 -1.251 0.545 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.269 -1.830 0.292 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.821 -2.856 1.288 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.501 -3.409 0.867 0.00 0.00 C+0 HETATM 17 O UNK 0 0.207 -4.084 1.628 0.00 0.00 O+0 HETATM 18 O UNK 0 -0.068 -3.165 -0.395 0.00 0.00 O+0 HETATM 19 C UNK 0 1.111 -3.584 -1.022 0.00 0.00 C+0 HETATM 20 C UNK 0 0.917 -2.952 -2.487 0.00 0.00 C+0 HETATM 21 C UNK 0 0.780 -1.484 -2.214 0.00 0.00 C+0 HETATM 22 O UNK 0 2.085 -1.058 -1.845 0.00 0.00 O+0 HETATM 23 C UNK 0 2.050 0.234 -1.324 0.00 0.00 C+0 HETATM 24 O UNK 0 2.604 0.280 -0.073 0.00 0.00 O+0 HETATM 25 C UNK 0 3.049 1.533 0.337 0.00 0.00 C+0 HETATM 26 C UNK 0 2.868 1.626 1.849 0.00 0.00 C+0 HETATM 27 O UNK 0 3.625 0.716 2.511 0.00 0.00 O+0 HETATM 28 C UNK 0 3.528 0.577 3.845 0.00 0.00 C+0 HETATM 29 O UNK 0 3.166 -0.724 4.241 0.00 0.00 O+0 HETATM 30 C UNK 0 4.125 -1.600 3.782 0.00 0.00 C+0 HETATM 31 C UNK 0 3.528 -2.614 2.800 0.00 0.00 C+0 HETATM 32 O UNK 0 4.585 -3.439 2.407 0.00 0.00 O+0 HETATM 33 C UNK 0 5.400 -1.041 3.268 0.00 0.00 C+0 HETATM 34 O UNK 0 6.434 -2.022 3.302 0.00 0.00 O+0 HETATM 35 C UNK 0 5.909 0.087 4.128 0.00 0.00 C+0 HETATM 36 O UNK 0 6.755 0.864 3.303 0.00 0.00 O+0 HETATM 37 C UNK 0 8.110 1.038 3.485 0.00 0.00 C+0 HETATM 38 O UNK 0 8.653 0.463 4.444 0.00 0.00 O+0 HETATM 39 C UNK 0 8.939 1.884 2.576 0.00 0.00 C+0 HETATM 40 C UNK 0 8.005 2.726 1.726 0.00 0.00 C+0 HETATM 41 C UNK 0 7.190 3.632 2.614 0.00 0.00 C+0 HETATM 42 C UNK 0 6.234 4.417 1.733 0.00 0.00 C+0 HETATM 43 C UNK 0 5.395 5.302 2.647 0.00 0.00 C+0 HETATM 44 C UNK 0 4.408 6.020 1.771 0.00 0.00 C+0 HETATM 45 C UNK 0 3.476 6.925 2.559 0.00 0.00 C+0 HETATM 46 C UNK 0 2.515 7.511 1.548 0.00 0.00 C+0 HETATM 47 C UNK 0 1.493 8.429 2.199 0.00 0.00 C+0 HETATM 48 C UNK 0 0.579 8.889 1.073 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.496 9.806 1.613 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.377 10.201 0.436 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.451 11.120 0.994 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.401 11.566 -0.098 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.082 10.353 -0.738 0.00 0.00 C+0 HETATM 54 C UNK 0 4.762 0.924 4.662 0.00 0.00 C+0 HETATM 55 O UNK 0 4.570 0.546 5.990 0.00 0.00 O+0 HETATM 56 C UNK 0 2.220 2.606 -0.297 0.00 0.00 C+0 HETATM 57 O UNK 0 0.884 2.330 0.082 0.00 0.00 O+0 HETATM 58 C UNK 0 2.283 2.618 -1.780 0.00 0.00 C+0 HETATM 59 O UNK 0 3.173 3.561 -2.289 0.00 0.00 O+0 HETATM 60 C UNK 0 2.683 1.230 -2.265 0.00 0.00 C+0 HETATM 61 O UNK 0 4.040 1.069 -2.424 0.00 0.00 O+0 HETATM 62 O UNK 0 -0.293 -3.498 -2.914 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.468 -4.344 -3.977 0.00 0.00 C+0 HETATM 64 O UNK 0 0.481 -4.685 -4.686 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.841 -4.888 -4.298 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.020 -6.126 -3.427 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.357 -6.740 -3.625 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.530 -7.978 -2.737 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.378 -7.638 -1.291 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.576 -8.792 -0.353 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.655 -9.941 -0.508 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.185 -9.550 -0.307 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.314 -10.757 -0.431 0.00 0.00 C+0 HETATM 74 C UNK 0 1.128 -10.451 -0.250 0.00 0.00 C+0 HETATM 75 C UNK 0 1.664 -9.485 -1.289 0.00 0.00 C+0 HETATM 76 C UNK 0 3.148 -9.334 -0.997 0.00 0.00 C+0 HETATM 77 C UNK 0 3.752 -8.423 -2.024 0.00 0.00 C+0 HETATM 78 C UNK 0 3.170 -7.047 -1.999 0.00 0.00 C+0 HETATM 79 C UNK 0 3.402 -6.384 -0.634 0.00 0.00 C+0 HETATM 80 H UNK 0 -3.825 3.333 -0.737 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.981 2.104 -1.300 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.430 2.354 -2.194 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.235 4.820 -2.564 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.937 3.561 -3.599 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.633 5.078 -2.839 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.259 4.779 -1.108 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.246 3.607 -1.812 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.963 2.471 -1.350 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.369 2.157 -3.769 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.601 3.350 -4.236 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.268 0.989 -4.559 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.400 1.824 -3.431 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.777 -0.462 -2.617 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.076 0.802 -1.502 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.713 -0.784 -3.765 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.850 0.493 -2.829 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.428 -1.799 -1.982 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.176 -2.077 -1.909 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.464 -0.477 -0.122 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.818 0.157 -0.232 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.074 -1.302 1.682 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.818 -2.588 0.702 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.458 -3.000 1.378 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.635 -2.905 -0.463 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.696 -0.791 1.549 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.819 -0.509 -0.263 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.510 -1.003 0.272 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.261 -2.294 -0.709 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.775 -2.389 2.296 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.545 -3.692 1.288 0.00 0.00 H+0 HETATM 111 H UNK 0 2.029 -3.167 -0.631 0.00 0.00 H+0 HETATM 112 H UNK 0 1.174 -4.665 -1.186 0.00 0.00 H+0 HETATM 113 H UNK 0 1.809 -3.179 -3.033 0.00 0.00 H+0 HETATM 114 H UNK 0 0.453 -0.918 -3.125 0.00 0.00 H+0 HETATM 115 H UNK 0 0.059 -1.242 -1.421 0.00 0.00 H+0 HETATM 116 H UNK 0 0.981 0.512 -1.281 0.00 0.00 H+0 HETATM 117 H UNK 0 4.122 1.589 0.058 0.00 0.00 H+0 HETATM 118 H UNK 0 1.787 1.333 2.022 0.00 0.00 H+0 HETATM 119 H UNK 0 2.928 2.674 2.200 0.00 0.00 H+0 HETATM 120 H UNK 0 2.742 1.256 4.228 0.00 0.00 H+0 HETATM 121 H UNK 0 4.409 -2.251 4.672 0.00 0.00 H+0 HETATM 122 H UNK 0 2.772 -3.253 3.307 0.00 0.00 H+0 HETATM 123 H UNK 0 3.047 -2.114 1.960 0.00 0.00 H+0 HETATM 124 H UNK 0 4.329 -4.348 2.204 0.00 0.00 H+0 HETATM 125 H UNK 0 5.356 -0.724 2.201 0.00 0.00 H+0 HETATM 126 H UNK 0 6.319 -2.604 4.113 0.00 0.00 H+0 HETATM 127 H UNK 0 6.436 -0.371 4.971 0.00 0.00 H+0 HETATM 128 H UNK 0 9.600 1.327 1.921 0.00 0.00 H+0 HETATM 129 H UNK 0 9.508 2.605 3.198 0.00 0.00 H+0 HETATM 130 H UNK 0 8.562 3.341 1.024 0.00 0.00 H+0 HETATM 131 H UNK 0 7.364 2.022 1.151 0.00 0.00 H+0 HETATM 132 H UNK 0 7.916 4.336 3.105 0.00 0.00 H+0 HETATM 133 H UNK 0 6.611 3.136 3.381 0.00 0.00 H+0 HETATM 134 H UNK 0 6.811 5.062 1.043 0.00 0.00 H+0 HETATM 135 H UNK 0 5.593 3.720 1.169 0.00 0.00 H+0 HETATM 136 H UNK 0 6.059 6.035 3.151 0.00 0.00 H+0 HETATM 137 H UNK 0 4.841 4.703 3.395 0.00 0.00 H+0 HETATM 138 H UNK 0 3.783 5.303 1.215 0.00 0.00 H+0 HETATM 139 H UNK 0 5.002 6.604 1.036 0.00 0.00 H+0 HETATM 140 H UNK 0 4.101 7.698 3.040 0.00 0.00 H+0 HETATM 141 H UNK 0 2.968 6.370 3.349 0.00 0.00 H+0 HETATM 142 H UNK 0 3.120 8.133 0.854 0.00 0.00 H+0 HETATM 143 H UNK 0 2.042 6.714 0.955 0.00 0.00 H+0 HETATM 144 H UNK 0 2.043 9.326 2.554 0.00 0.00 H+0 HETATM 145 H UNK 0 0.904 7.924 2.961 0.00 0.00 H+0 HETATM 146 H UNK 0 1.186 9.330 0.274 0.00 0.00 H+0 HETATM 147 H UNK 0 0.051 7.970 0.700 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.036 10.698 2.085 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.069 9.229 2.359 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.803 9.305 -0.024 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.822 10.781 -0.322 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.007 10.666 1.811 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.925 12.016 1.366 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.875 12.095 -0.911 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.180 12.218 0.326 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.141 10.613 -0.914 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.609 10.101 -1.696 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.032 9.536 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 5.019 1.975 4.680 0.00 0.00 H+0 HETATM 160 H UNK 0 4.168 -0.333 6.040 0.00 0.00 H+0 HETATM 161 H UNK 0 2.460 3.587 0.169 0.00 0.00 H+0 HETATM 162 H UNK 0 0.649 2.804 0.912 0.00 0.00 H+0 HETATM 163 H UNK 0 1.255 2.866 -2.164 0.00 0.00 H+0 HETATM 164 H UNK 0 3.969 3.658 -1.728 0.00 0.00 H+0 HETATM 165 H UNK 0 2.184 1.085 -3.269 0.00 0.00 H+0 HETATM 166 H UNK 0 4.410 1.925 -2.782 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.846 -5.197 -5.351 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.598 -4.165 -4.002 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.237 -6.854 -3.778 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.800 -5.863 -2.378 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.471 -7.063 -4.676 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.163 -6.026 -3.328 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.818 -8.733 -3.088 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.547 -8.408 -2.886 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.299 -7.302 -1.155 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.977 -6.760 -0.986 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.541 -8.448 0.721 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.657 -9.102 -0.486 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.882 -10.677 0.320 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.793 -10.518 -1.433 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.914 -8.778 -1.065 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.045 -9.087 0.685 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.503 -11.310 -1.398 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.614 -11.468 0.404 0.00 0.00 H+0 HETATM 185 H UNK 0 1.730 -11.377 -0.202 0.00 0.00 H+0 HETATM 186 H UNK 0 1.267 -9.951 0.746 0.00 0.00 H+0 HETATM 187 H UNK 0 1.468 -9.863 -2.290 0.00 0.00 H+0 HETATM 188 H UNK 0 1.163 -8.499 -1.148 0.00 0.00 H+0 HETATM 189 H UNK 0 3.646 -10.318 -0.988 0.00 0.00 H+0 HETATM 190 H UNK 0 3.270 -8.825 -0.001 0.00 0.00 H+0 HETATM 191 H UNK 0 4.855 -8.344 -1.887 0.00 0.00 H+0 HETATM 192 H UNK 0 3.546 -8.880 -3.032 0.00 0.00 H+0 HETATM 193 H UNK 0 3.669 -6.395 -2.765 0.00 0.00 H+0 HETATM 194 H UNK 0 2.092 -7.063 -2.176 0.00 0.00 H+0 HETATM 195 H UNK 0 2.564 -6.686 0.003 0.00 0.00 H+0 HETATM 196 H UNK 0 4.378 -6.750 -0.233 0.00 0.00 H+0 HETATM 197 H UNK 0 3.454 -5.297 -0.813 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 105 106 CONECT 14 13 15 107 108 CONECT 15 14 16 109 110 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 111 112 CONECT 20 19 21 62 113 CONECT 21 20 22 114 115 CONECT 22 21 23 CONECT 23 22 24 60 116 CONECT 24 23 25 CONECT 25 24 26 56 117 CONECT 26 25 27 118 119 CONECT 27 26 28 CONECT 28 27 29 54 120 CONECT 29 28 30 CONECT 30 29 31 33 121 CONECT 31 30 32 122 123 CONECT 32 31 124 CONECT 33 30 34 35 125 CONECT 34 33 126 CONECT 35 33 36 54 127 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 128 129 CONECT 40 39 41 130 131 CONECT 41 40 42 132 133 CONECT 42 41 43 134 135 CONECT 43 42 44 136 137 CONECT 44 43 45 138 139 CONECT 45 44 46 140 141 CONECT 46 45 47 142 143 CONECT 47 46 48 144 145 CONECT 48 47 49 146 147 CONECT 49 48 50 148 149 CONECT 50 49 51 150 151 CONECT 51 50 52 152 153 CONECT 52 51 53 154 155 CONECT 53 52 156 157 158 CONECT 54 35 55 28 159 CONECT 55 54 160 CONECT 56 25 57 58 161 CONECT 57 56 162 CONECT 58 56 59 60 163 CONECT 59 58 164 CONECT 60 58 61 23 165 CONECT 61 60 166 CONECT 62 20 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 167 168 CONECT 66 65 67 169 170 CONECT 67 66 68 171 172 CONECT 68 67 69 173 174 CONECT 69 68 70 175 176 CONECT 70 69 71 177 178 CONECT 71 70 72 179 180 CONECT 72 71 73 181 182 CONECT 73 72 74 183 184 CONECT 74 73 75 185 186 CONECT 75 74 76 187 188 CONECT 76 75 77 189 190 CONECT 77 76 78 191 192 CONECT 78 77 79 193 194 CONECT 79 78 195 196 197 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 19 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 21 CONECT 116 23 CONECT 117 25 CONECT 118 26 CONECT 119 26 CONECT 120 28 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 39 CONECT 129 39 CONECT 130 40 CONECT 131 40 CONECT 132 41 CONECT 133 41 CONECT 134 42 CONECT 135 42 CONECT 136 43 CONECT 137 43 CONECT 138 44 CONECT 139 44 CONECT 140 45 CONECT 141 45 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 48 CONECT 148 49 CONECT 149 49 CONECT 150 50 CONECT 151 50 CONECT 152 51 CONECT 153 51 CONECT 154 52 CONECT 155 52 CONECT 156 53 CONECT 157 53 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 56 CONECT 162 57 CONECT 163 58 CONECT 164 59 CONECT 165 60 CONECT 166 61 CONECT 167 65 CONECT 168 65 CONECT 169 66 CONECT 170 66 CONECT 171 67 CONECT 172 67 CONECT 173 68 CONECT 174 68 CONECT 175 69 CONECT 176 69 CONECT 177 70 CONECT 178 70 CONECT 179 71 CONECT 180 71 CONECT 181 72 CONECT 182 72 CONECT 183 73 CONECT 184 73 CONECT 185 74 CONECT 186 74 CONECT 187 75 CONECT 188 75 CONECT 189 76 CONECT 190 76 CONECT 191 77 CONECT 192 77 CONECT 193 78 CONECT 194 78 CONECT 195 79 CONECT 196 79 CONECT 197 79 MASTER 0 0 0 0 0 0 0 0 197 0 396 0 END 3D PDB for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)SMILES for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)InChI=1S/C63H118O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(65)73-47-50(76-54(66)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-74-62-59(71)58(70)56(68)52(78-62)49-75-63-60(72)61(57(69)51(46-64)77-63)79-55(67)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-52,56-64,68-72H,4-49H2,1-3H3/t50-,51+,52-,56+,57+,58-,59-,60+,61-,62+,63+/m1/s1 Structure for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate)
3D Structure for NP0023596 ([2-hexadecanoyloxy-3-[6-[[4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxypropyl] hexadecanoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H118O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1131.6210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1130.84199 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-(hexadecanoyloxy)-3-{[(2S,3R,4R,5R,6R)-6-({[(2S,3S,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-(hexadecanoyloxy)-3-{[(2S,3R,4R,5R,6R)-6-({[(2S,3S,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H118O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(65)73-47-50(76-54(66)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-74-62-59(71)58(70)56(68)52(78-62)49-75-63-60(72)61(57(69)51(46-64)77-63)79-55(67)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h50-52,56-64,68-72H,4-49H2,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JRWOLNKAGPQJTH-UHFFFAOYSA-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 | NPA011724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444209 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 85229953 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
