Showing NP-Card for Glycolipid G2 (NP0004390)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:51:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004390 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glycolipid G2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glycolipid G2 is found in Propionibacterium. Based on a literature review very few articles have been published on Glycolipid G2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004390 (Glycolipid G2)
Mrv1652307012117523D
145146 0 0 0 0 999 V2000
3.3205 -2.3623 -5.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -2.9832 -6.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4944 -4.0805 -5.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7539 -3.4531 -4.7800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1196 -4.3737 -4.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2067 -5.0487 -4.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2217 -4.3084 -5.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1185 -3.3404 -4.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5076 -2.1167 -4.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5896 -1.1942 -3.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9743 0.0247 -3.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0754 -0.2670 -1.8777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4583 1.0157 -1.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5975 0.5546 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1381 1.6734 0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8974 1.1103 1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 2.0174 2.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4719 1.1753 3.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.7236 4.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3826 0.0908 3.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -0.2401 5.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4673 0.6159 5.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 0.6071 6.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2232 1.5985 7.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 2.8779 6.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -0.7884 6.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8915 -1.0290 7.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -1.7037 5.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0202 -1.1071 4.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -1.8313 4.3854 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2355 -1.1525 4.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 -0.0599 4.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4112 0.8779 4.7675 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6087 0.2048 5.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1495 -0.5417 2.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0557 0.3506 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 -1.8536 2.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2442 -2.8764 2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 -1.8884 2.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2949 -0.8985 2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -1.6752 5.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9101 -2.1822 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 0.1731 2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 0.2039 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 1.1579 2.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 -0.8329 1.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4382 -0.3695 0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2309 0.9020 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3155 0.6709 -1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1034 2.0283 -1.7989 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1914 1.8503 -2.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7864 3.0242 -3.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8418 3.9631 -3.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2090 4.5590 -1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1789 5.5807 -1.3145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9669 6.7315 -2.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9602 7.7120 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7274 8.8806 -2.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1846 8.4619 -3.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -3.0975 -5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -1.6920 -4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -1.7234 -6.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 -2.1456 -6.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2341 -4.8442 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5400 -3.0772 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6735 -0.7260 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8163 1.4704 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 1.6881 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.0013 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 -0.1078 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 2.4732 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 2.1517 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 2.7963 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.4359 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 1.8502 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -0.0222 5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 1.6092 4.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -0.0010 5.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 0.9853 6.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 1.6185 8.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 1.3488 7.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.3920 7.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -1.0273 7.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -1.0680 7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -2.7292 6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -2.8636 4.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.5034 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 1.7894 4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 1.1209 5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3844 0.8214 5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -0.7079 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 0.5220 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -1.9582 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -2.5240 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -2.8694 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -1.0350 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -2.2364 5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -2.2356 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2934 -1.7548 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -1.1413 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 -1.1407 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 -0.1529 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2395 1.1392 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 1.7534 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.3222 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 0.0337 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 2.2827 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 2.7379 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 1.2769 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 1.1005 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 2.7235 -4.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 3.6331 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 4.7909 -3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 3.4305 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 4.9425 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 3.7397 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 5.0336 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 5.9341 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 7.3216 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 6.3886 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 7.1550 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 8.1112 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 9.6056 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 9.4122 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 8.8714 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 7.3611 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 8.8965 -4.7554 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
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41 42 1 0 0 0 0
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54 55 1 0 0 0 0
55 56 1 0 0 0 0
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57 58 1 0 0 0 0
58 59 1 0 0 0 0
41 21 1 0 0 0 0
39 30 1 0 0 0 0
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1 62 1 0 0 0 0
2 63 1 0 0 0 0
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3 65 1 0 0 0 0
3 66 1 0 0 0 0
4 67 1 0 0 0 0
4 68 1 0 0 0 0
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19 95 1 0 0 0 0
21 96 1 1 0 0 0
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24 98 1 0 0 0 0
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37111 1 6 0 0 0
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59145 1 0 0 0 0
M END
3D MOL for NP0004390 (Glycolipid G2)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
3.3205 -2.3623 -5.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -2.9832 -6.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -4.0805 -5.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 -3.4531 -4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 -4.3737 -4.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -5.0487 -4.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -4.3084 -5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 -3.3404 -4.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -2.1167 -4.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -1.1942 -3.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 0.0247 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 -0.2670 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 1.0157 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 0.5546 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 1.6734 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 1.1103 1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 2.0174 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 1.1753 3.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.7236 4.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 0.0908 3.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -0.2401 5.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4673 0.6159 5.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 0.6071 6.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2232 1.5985 7.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 2.8779 6.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -0.7884 6.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8915 -1.0290 7.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -1.7037 5.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0202 -1.1071 4.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -1.8313 4.3854 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2355 -1.1525 4.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 -0.0599 4.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4112 0.8779 4.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6087 0.2048 5.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1495 -0.5417 2.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0557 0.3506 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 -1.8536 2.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2442 -2.8764 2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 -1.8884 2.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.7729 -1.6752 5.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9101 -2.1822 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4468 0.2039 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 1.1579 2.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 -0.8329 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 -0.3695 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2309 0.9020 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3155 0.6709 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 2.0283 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 1.8503 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 3.0242 -3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 3.9631 -3.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 4.5590 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 5.5807 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 6.7315 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 7.7120 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 8.8806 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 8.4619 -3.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -3.0975 -5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -1.6920 -4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -1.7234 -6.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 -2.1456 -6.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -3.2980 -7.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2341 -4.8442 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -2.5443 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -3.0772 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -3.9299 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 -5.2234 -3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8788 -2.9543 -5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -3.8276 -4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7543 -2.2919 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -1.5011 -5.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -0.8400 -4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -1.7507 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.5357 -3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 0.7312 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -0.7260 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -0.9854 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 1.4704 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 1.6881 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.0013 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 -0.1078 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 2.4732 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 2.1517 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 2.7963 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.4359 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 1.8502 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -0.0222 5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 1.6092 4.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -0.0010 5.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 0.9853 6.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 1.6185 8.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 1.3488 7.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.3920 7.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -1.0273 7.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -1.0680 7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -2.7292 6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -2.8636 4.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.5034 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 1.7894 4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 1.1209 5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3844 0.8214 5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -0.7079 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 0.5220 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -1.9582 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -2.5240 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -2.8694 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -1.0350 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -2.2364 5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -2.2356 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2934 -1.7548 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -1.1413 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 -1.1407 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 -0.1529 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2395 1.1392 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 1.7534 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.3222 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 0.0337 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 2.2827 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 2.7379 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 1.2769 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 1.1005 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 2.7235 -4.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 3.6331 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 4.7909 -3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 3.4305 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 4.9425 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 3.7397 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 5.0336 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 5.9341 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 7.3216 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 6.3886 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 7.1550 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 8.1112 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 9.6056 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 9.4122 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 8.8714 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 7.3611 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 8.8965 -4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
28 41 1 0
41 42 1 0
18 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
41 21 1 0
39 30 1 0
1 60 1 0
1 61 1 0
1 62 1 0
2 63 1 0
2 64 1 0
3 65 1 0
3 66 1 0
4 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
6 72 1 0
7 73 1 0
7 74 1 0
8 75 1 0
8 76 1 0
9 77 1 0
9 78 1 0
10 79 1 0
10 80 1 0
11 81 1 0
11 82 1 0
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
15 89 1 0
15 90 1 0
17 91 1 0
17 92 1 0
18 93 1 1
19 94 1 0
19 95 1 0
21 96 1 1
23 97 1 6
24 98 1 0
24 99 1 0
25100 1 0
26101 1 1
27102 1 0
28103 1 1
30104 1 1
32105 1 6
33106 1 0
33107 1 0
34108 1 0
35109 1 1
36110 1 0
37111 1 6
38112 1 0
39113 1 1
40114 1 0
41115 1 1
42116 1 0
46117 1 0
46118 1 0
47119 1 0
47120 1 0
48121 1 0
48122 1 0
49123 1 0
49124 1 0
50125 1 0
50126 1 0
51127 1 0
51128 1 0
52129 1 0
52130 1 0
53131 1 0
53132 1 0
54133 1 0
54134 1 0
55135 1 0
55136 1 0
56137 1 0
56138 1 0
57139 1 0
57140 1 0
58141 1 0
58142 1 0
59143 1 0
59144 1 0
59145 1 0
M END
3D SDF for NP0004390 (Glycolipid G2)
Mrv1652307012117523D
145146 0 0 0 0 999 V2000
3.3205 -2.3623 -5.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -2.9832 -6.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4944 -4.0805 -5.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7539 -3.4531 -4.7800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1196 -4.3737 -4.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2067 -5.0487 -4.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2217 -4.3084 -5.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1185 -3.3404 -4.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5076 -2.1167 -4.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5896 -1.1942 -3.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9743 0.0247 -3.0428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0754 -0.2670 -1.8777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4583 1.0157 -1.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5975 0.5546 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1381 1.6734 0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8974 1.1103 1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 2.0174 2.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4719 1.1753 3.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.7236 4.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3826 0.0908 3.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -0.2401 5.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4673 0.6159 5.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 0.6071 6.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2232 1.5985 7.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3641 2.8779 6.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -0.7884 6.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8915 -1.0290 7.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -1.7037 5.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0202 -1.1071 4.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -1.8313 4.3854 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2355 -1.1525 4.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 -0.0599 4.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4112 0.8779 4.7675 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6087 0.2048 5.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1495 -0.5417 2.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0557 0.3506 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 -1.8536 2.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2442 -2.8764 2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 -1.8884 2.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2949 -0.8985 2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -1.6752 5.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9101 -2.1822 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 0.1731 2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 0.2039 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 1.1579 2.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 -0.8329 1.3934 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4382 -0.3695 0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2309 0.9020 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3155 0.6709 -1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1034 2.0283 -1.7989 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1914 1.8503 -2.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7864 3.0242 -3.7392 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8418 3.9631 -3.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2090 4.5590 -1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1789 5.5807 -1.3145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9669 6.7315 -2.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9602 7.7120 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7274 8.8806 -2.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1846 8.4619 -3.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -3.0975 -5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -1.6920 -4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -1.7234 -6.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 -2.1456 -6.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -3.2980 -7.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -4.5134 -6.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -4.8442 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -2.5443 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -3.0772 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -3.9299 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 -5.2234 -3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 -5.9046 -5.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 -5.6366 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 -3.8097 -6.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -5.1117 -5.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 -2.9543 -5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -3.8276 -4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7543 -2.2919 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -1.5011 -5.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -0.8400 -4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -1.7507 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.5357 -3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 0.7312 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -0.7260 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -0.9854 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 1.4704 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 1.6881 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.0013 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 -0.1078 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 2.4732 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 2.1517 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 2.7963 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.4359 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 1.8502 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -0.0222 5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 1.6092 4.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -0.0010 5.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 0.9853 6.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 1.6185 8.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 1.3488 7.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.3920 7.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -1.0273 7.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -1.0680 7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -2.7292 6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -2.8636 4.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.5034 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 1.7894 4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 1.1209 5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3844 0.8214 5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -0.7079 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 0.5220 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -1.9582 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -2.5240 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0521 -2.2364 5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2934 -1.7548 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -1.1413 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 -1.1407 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 -0.1529 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2395 1.1392 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 1.7534 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.3222 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 0.0337 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 2.2827 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 2.7379 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 1.2769 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 1.1005 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 2.7235 -4.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 3.6331 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 4.7909 -3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 3.4305 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 4.9425 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 3.7397 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 5.0336 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 5.9341 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 7.3216 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 6.3886 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 7.1550 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 8.1112 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 9.6056 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 9.4122 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0564 7.3611 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 8.8965 -4.7554 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
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20 21 1 0 0 0 0
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22 23 1 0 0 0 0
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29 30 1 0 0 0 0
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31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
28 41 1 0 0 0 0
41 42 1 0 0 0 0
18 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
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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
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
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41 21 1 0 0 0 0
39 30 1 0 0 0 0
1 60 1 0 0 0 0
1 61 1 0 0 0 0
1 62 1 0 0 0 0
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2 64 1 0 0 0 0
3 65 1 0 0 0 0
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21 96 1 1 0 0 0
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24 98 1 0 0 0 0
24 99 1 0 0 0 0
25100 1 0 0 0 0
26101 1 1 0 0 0
27102 1 0 0 0 0
28103 1 1 0 0 0
30104 1 1 0 0 0
32105 1 6 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
35109 1 1 0 0 0
36110 1 0 0 0 0
37111 1 6 0 0 0
38112 1 0 0 0 0
39113 1 1 0 0 0
40114 1 0 0 0 0
41115 1 1 0 0 0
42116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 0 0 0 0
48122 1 0 0 0 0
49123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
52129 1 0 0 0 0
52130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 0 0 0 0
54134 1 0 0 0 0
55135 1 0 0 0 0
55136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004390
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[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])[H])C([H])([H])OC([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])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34-,35+,36+,38+,39+,40-,41+,42+,43+,44-,45+/m0/s1
> <INCHI_KEY>
YKQIZMFHBJKOKA-CAQVYKBTSA-N
> <FORMULA>
C45H86O14
> <MOLECULAR_WEIGHT>
851.169
> <EXACT_MASS>
850.601757449
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
97.03642144864848
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate
> <ALOGPS_LOGP>
5.88
> <JCHEM_LOGP>
7.953080756666669
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.458675370298362
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940197563039348
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396
> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997
> <JCHEM_REFRACTIVITY>
223.56890000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004390 (Glycolipid G2)
RDKit 3D
145146 0 0 0 0 0 0 0 0999 V2000
3.3205 -2.3623 -5.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -2.9832 -6.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4944 -4.0805 -5.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7539 -3.4531 -4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 -4.3737 -4.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -5.0487 -4.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -4.3084 -5.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 -3.3404 -4.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -2.1167 -4.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -1.1942 -3.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 0.0247 -3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 -0.2670 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 1.0157 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 0.5546 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 1.6734 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 1.1103 1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 2.0174 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 1.1753 3.2921 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.7236 4.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3826 0.0908 3.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 -0.2401 5.0299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4673 0.6159 5.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 0.6071 6.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2232 1.5985 7.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3641 2.8779 6.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9584 -0.7884 6.9784 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8915 -1.0290 7.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -1.7037 5.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0202 -1.1071 4.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0709 -1.8313 4.3854 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2355 -1.1525 4.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 -0.0599 4.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4112 0.8779 4.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6087 0.2048 5.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1495 -0.5417 2.7520 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0557 0.3506 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 -1.8536 2.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2442 -2.8764 2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0698 -1.8884 2.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2949 -0.8985 2.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 -1.6752 5.0956 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9101 -2.1822 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 0.1731 2.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4468 0.2039 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 1.1579 2.7152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 -0.8329 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 -0.3695 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2309 0.9020 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3155 0.6709 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 2.0283 -1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 1.8503 -2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 3.0242 -3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 3.9631 -3.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 4.5590 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1789 5.5807 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 6.7315 -2.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 7.7120 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 8.8806 -2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 8.4619 -3.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -3.0975 -5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -1.6920 -4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9891 -1.7234 -6.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 -2.1456 -6.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -3.2980 -7.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -4.5134 -6.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -4.8442 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2297 -2.5443 -5.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -3.0772 -4.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 -3.9299 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 -5.2234 -3.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 -5.9046 -5.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 -5.6366 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 -3.8097 -6.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 -5.1117 -5.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8788 -2.9543 -5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -3.8276 -4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7543 -2.2919 -3.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -1.5011 -5.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -0.8400 -4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 -1.7507 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.5357 -3.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 0.7312 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 -0.7260 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -0.9854 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8163 1.4704 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2702 1.6881 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.0013 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 -0.1078 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 2.4732 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8715 2.1517 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 2.7963 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4510 2.4359 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 1.8502 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 -0.0222 5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1867 1.6092 4.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -0.0010 5.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 0.9853 6.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 1.6185 8.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 1.3488 7.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 3.3920 7.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9574 -1.0273 7.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8032 -1.0680 7.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 -2.7292 6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 -2.8636 4.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 0.5034 3.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6666 1.7894 4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 1.1209 5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3844 0.8214 5.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2385 -0.7079 2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1587 0.5220 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -1.9582 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 -2.5240 3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -2.8694 2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -1.0350 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0521 -2.2364 5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -2.2356 3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2934 -1.7548 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -1.1413 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 -1.1407 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1507 -0.1529 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2395 1.1392 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 1.7534 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 0.3222 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 0.0337 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 2.2827 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 2.7379 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 1.2769 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 1.1005 -3.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 2.7235 -4.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 3.6331 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 4.7909 -3.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 3.4305 -3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 4.9425 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 3.7397 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 5.0336 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 5.9341 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 7.3216 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 6.3886 -3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 7.1550 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 8.1112 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 9.6056 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7038 9.4122 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 8.8714 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 7.3611 -4.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 8.8965 -4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
28 41 1 0
41 42 1 0
18 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
41 21 1 0
39 30 1 0
1 60 1 0
1 61 1 0
1 62 1 0
2 63 1 0
2 64 1 0
3 65 1 0
3 66 1 0
4 67 1 0
4 68 1 0
5 69 1 0
5 70 1 0
6 71 1 0
6 72 1 0
7 73 1 0
7 74 1 0
8 75 1 0
8 76 1 0
9 77 1 0
9 78 1 0
10 79 1 0
10 80 1 0
11 81 1 0
11 82 1 0
12 83 1 0
12 84 1 0
13 85 1 0
13 86 1 0
14 87 1 0
14 88 1 0
15 89 1 0
15 90 1 0
17 91 1 0
17 92 1 0
18 93 1 1
19 94 1 0
19 95 1 0
21 96 1 1
23 97 1 6
24 98 1 0
24 99 1 0
25100 1 0
26101 1 1
27102 1 0
28103 1 1
30104 1 1
32105 1 6
33106 1 0
33107 1 0
34108 1 0
35109 1 1
36110 1 0
37111 1 6
38112 1 0
39113 1 1
40114 1 0
41115 1 1
42116 1 0
46117 1 0
46118 1 0
47119 1 0
47120 1 0
48121 1 0
48122 1 0
49123 1 0
49124 1 0
50125 1 0
50126 1 0
51127 1 0
51128 1 0
52129 1 0
52130 1 0
53131 1 0
53132 1 0
54133 1 0
54134 1 0
55135 1 0
55136 1 0
56137 1 0
56138 1 0
57139 1 0
57140 1 0
58141 1 0
58142 1 0
59143 1 0
59144 1 0
59145 1 0
M END
PDB for NP0004390 (Glycolipid G2)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 3.321 -2.362 -5.615 0.00 0.00 C+0 HETATM 2 C UNK 0 2.324 -2.983 -6.572 0.00 0.00 C+0 HETATM 3 C UNK 0 1.494 -4.080 -5.920 0.00 0.00 C+0 HETATM 4 C UNK 0 0.754 -3.453 -4.780 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.120 -4.374 -4.008 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.207 -5.049 -4.729 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.222 -4.308 -5.472 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.119 -3.340 -4.845 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.508 -2.117 -4.236 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.590 -1.194 -3.669 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.974 0.025 -3.043 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.075 -0.267 -1.878 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.458 1.016 -1.296 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.598 0.555 -0.147 0.00 0.00 C+0 HETATM 15 C UNK 0 0.138 1.673 0.537 0.00 0.00 C+0 HETATM 16 O UNK 0 0.897 1.110 1.567 0.00 0.00 O+0 HETATM 17 C UNK 0 1.699 2.017 2.224 0.00 0.00 C+0 HETATM 18 C UNK 0 2.472 1.175 3.292 0.00 0.00 C+0 HETATM 19 C UNK 0 1.540 0.724 4.328 0.00 0.00 C+0 HETATM 20 O UNK 0 0.383 0.091 3.898 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.345 -0.240 5.030 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.467 0.616 5.166 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.969 0.607 6.462 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.223 1.599 7.308 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.364 2.878 6.780 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.958 -0.788 6.978 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.892 -1.029 7.972 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.174 -1.704 5.756 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.020 -1.107 4.857 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.071 -1.831 4.385 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.236 -1.153 4.838 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.498 -0.060 4.015 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.411 0.878 4.768 0.00 0.00 C+0 HETATM 34 O UNK 0 -7.609 0.205 5.081 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.149 -0.542 2.752 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.056 0.351 1.702 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.503 -1.854 2.373 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.244 -2.876 2.950 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.070 -1.888 2.871 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.295 -0.899 2.317 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.773 -1.675 5.096 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.910 -2.182 3.811 0.00 0.00 O+0 HETATM 43 O UNK 0 3.086 0.173 2.498 0.00 0.00 O+0 HETATM 44 C UNK 0 4.447 0.204 2.224 0.00 0.00 C+0 HETATM 45 O UNK 0 5.101 1.158 2.715 0.00 0.00 O+0 HETATM 46 C UNK 0 5.072 -0.833 1.393 0.00 0.00 C+0 HETATM 47 C UNK 0 6.438 -0.370 0.878 0.00 0.00 C+0 HETATM 48 C UNK 0 6.231 0.902 0.060 0.00 0.00 C+0 HETATM 49 C UNK 0 5.316 0.671 -1.095 0.00 0.00 C+0 HETATM 50 C UNK 0 5.103 2.028 -1.799 0.00 0.00 C+0 HETATM 51 C UNK 0 4.191 1.850 -2.966 0.00 0.00 C+0 HETATM 52 C UNK 0 3.786 3.024 -3.739 0.00 0.00 C+0 HETATM 53 C UNK 0 2.842 3.963 -3.108 0.00 0.00 C+0 HETATM 54 C UNK 0 3.209 4.559 -1.820 0.00 0.00 C+0 HETATM 55 C UNK 0 2.179 5.581 -1.315 0.00 0.00 C+0 HETATM 56 C UNK 0 1.967 6.731 -2.236 0.00 0.00 C+0 HETATM 57 C UNK 0 0.960 7.712 -1.654 0.00 0.00 C+0 HETATM 58 C UNK 0 0.727 8.881 -2.595 0.00 0.00 C+0 HETATM 59 C UNK 0 0.185 8.462 -3.921 0.00 0.00 C+0 HETATM 60 H UNK 0 3.980 -3.098 -5.120 0.00 0.00 H+0 HETATM 61 H UNK 0 2.821 -1.692 -4.891 0.00 0.00 H+0 HETATM 62 H UNK 0 3.989 -1.723 -6.246 0.00 0.00 H+0 HETATM 63 H UNK 0 1.612 -2.146 -6.829 0.00 0.00 H+0 HETATM 64 H UNK 0 2.785 -3.298 -7.526 0.00 0.00 H+0 HETATM 65 H UNK 0 0.861 -4.513 -6.690 0.00 0.00 H+0 HETATM 66 H UNK 0 2.234 -4.844 -5.587 0.00 0.00 H+0 HETATM 67 H UNK 0 0.230 -2.544 -5.135 0.00 0.00 H+0 HETATM 68 H UNK 0 1.540 -3.077 -4.063 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.447 -3.930 -3.070 0.00 0.00 H+0 HETATM 70 H UNK 0 0.573 -5.223 -3.639 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.839 -5.905 -5.374 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.778 -5.637 -3.921 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.795 -3.810 -6.406 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.892 -5.112 -5.964 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.879 -2.954 -5.611 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.817 -3.828 -4.087 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.754 -2.292 -3.491 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.044 -1.501 -5.065 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.282 -0.840 -4.471 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.241 -1.751 -2.961 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.382 0.536 -3.855 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.766 0.731 -2.743 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.674 -0.726 -1.047 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.275 -0.985 -2.109 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.816 1.470 -2.076 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.270 1.688 -0.954 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.195 0.001 0.603 0.00 0.00 H+0 HETATM 88 H UNK 0 0.202 -0.108 -0.580 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.514 2.473 0.900 0.00 0.00 H+0 HETATM 90 H UNK 0 0.872 2.152 -0.164 0.00 0.00 H+0 HETATM 91 H UNK 0 1.182 2.796 2.783 0.00 0.00 H+0 HETATM 92 H UNK 0 2.451 2.436 1.528 0.00 0.00 H+0 HETATM 93 H UNK 0 3.291 1.850 3.666 0.00 0.00 H+0 HETATM 94 H UNK 0 2.023 -0.022 5.034 0.00 0.00 H+0 HETATM 95 H UNK 0 1.187 1.609 4.916 0.00 0.00 H+0 HETATM 96 H UNK 0 0.258 -0.001 5.927 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.032 0.985 6.370 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.623 1.619 8.340 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.149 1.349 7.385 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.550 3.392 7.025 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.957 -1.027 7.372 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.803 -1.068 7.589 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.368 -2.729 6.031 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.172 -2.864 4.765 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.573 0.503 3.770 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.667 1.789 4.192 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.962 1.121 5.758 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.384 0.821 5.150 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.239 -0.708 2.961 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.159 0.522 1.375 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.506 -1.958 1.279 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.915 -2.524 3.588 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.656 -2.869 2.581 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.332 -1.035 1.318 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.052 -2.236 5.723 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.018 -2.236 3.386 0.00 0.00 H+0 HETATM 117 H UNK 0 5.293 -1.755 1.990 0.00 0.00 H+0 HETATM 118 H UNK 0 4.463 -1.141 0.552 0.00 0.00 H+0 HETATM 119 H UNK 0 6.809 -1.141 0.196 0.00 0.00 H+0 HETATM 120 H UNK 0 7.151 -0.153 1.680 0.00 0.00 H+0 HETATM 121 H UNK 0 7.239 1.139 -0.382 0.00 0.00 H+0 HETATM 122 H UNK 0 5.945 1.753 0.663 0.00 0.00 H+0 HETATM 123 H UNK 0 4.309 0.322 -0.816 0.00 0.00 H+0 HETATM 124 H UNK 0 5.806 0.034 -1.840 0.00 0.00 H+0 HETATM 125 H UNK 0 6.121 2.283 -2.270 0.00 0.00 H+0 HETATM 126 H UNK 0 4.882 2.738 -1.043 0.00 0.00 H+0 HETATM 127 H UNK 0 3.300 1.277 -2.565 0.00 0.00 H+0 HETATM 128 H UNK 0 4.627 1.101 -3.698 0.00 0.00 H+0 HETATM 129 H UNK 0 3.341 2.724 -4.743 0.00 0.00 H+0 HETATM 130 H UNK 0 4.708 3.633 -4.082 0.00 0.00 H+0 HETATM 131 H UNK 0 2.574 4.791 -3.855 0.00 0.00 H+0 HETATM 132 H UNK 0 1.821 3.430 -3.016 0.00 0.00 H+0 HETATM 133 H UNK 0 4.215 4.942 -1.762 0.00 0.00 H+0 HETATM 134 H UNK 0 3.103 3.740 -1.025 0.00 0.00 H+0 HETATM 135 H UNK 0 1.228 5.034 -1.092 0.00 0.00 H+0 HETATM 136 H UNK 0 2.547 5.934 -0.330 0.00 0.00 H+0 HETATM 137 H UNK 0 2.905 7.322 -2.364 0.00 0.00 H+0 HETATM 138 H UNK 0 1.622 6.389 -3.211 0.00 0.00 H+0 HETATM 139 H UNK 0 0.021 7.155 -1.516 0.00 0.00 H+0 HETATM 140 H UNK 0 1.310 8.111 -0.684 0.00 0.00 H+0 HETATM 141 H UNK 0 0.066 9.606 -2.104 0.00 0.00 H+0 HETATM 142 H UNK 0 1.704 9.412 -2.788 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.854 8.871 -4.015 0.00 0.00 H+0 HETATM 144 H UNK 0 0.056 7.361 -4.039 0.00 0.00 H+0 HETATM 145 H UNK 0 0.756 8.896 -4.755 0.00 0.00 H+0 CONECT 1 2 60 61 62 CONECT 2 1 3 63 64 CONECT 3 2 4 65 66 CONECT 4 3 5 67 68 CONECT 5 4 6 69 70 CONECT 6 5 7 71 72 CONECT 7 6 8 73 74 CONECT 8 7 9 75 76 CONECT 9 8 10 77 78 CONECT 10 9 11 79 80 CONECT 11 10 12 81 82 CONECT 12 11 13 83 84 CONECT 13 12 14 85 86 CONECT 14 13 15 87 88 CONECT 15 14 16 89 90 CONECT 16 15 17 CONECT 17 16 18 91 92 CONECT 18 17 19 43 93 CONECT 19 18 20 94 95 CONECT 20 19 21 CONECT 21 20 22 41 96 CONECT 22 21 23 CONECT 23 22 24 26 97 CONECT 24 23 25 98 99 CONECT 25 24 100 CONECT 26 23 27 28 101 CONECT 27 26 102 CONECT 28 26 29 41 103 CONECT 29 28 30 CONECT 30 29 31 39 104 CONECT 31 30 32 CONECT 32 31 33 35 105 CONECT 33 32 34 106 107 CONECT 34 33 108 CONECT 35 32 36 37 109 CONECT 36 35 110 CONECT 37 35 38 39 111 CONECT 38 37 112 CONECT 39 37 40 30 113 CONECT 40 39 114 CONECT 41 28 42 21 115 CONECT 42 41 116 CONECT 43 18 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 117 118 CONECT 47 46 48 119 120 CONECT 48 47 49 121 122 CONECT 49 48 50 123 124 CONECT 50 49 51 125 126 CONECT 51 50 52 127 128 CONECT 52 51 53 129 130 CONECT 53 52 54 131 132 CONECT 54 53 55 133 134 CONECT 55 54 56 135 136 CONECT 56 55 57 137 138 CONECT 57 56 58 139 140 CONECT 58 57 59 141 142 CONECT 59 58 143 144 145 CONECT 60 1 CONECT 61 1 CONECT 62 1 CONECT 63 2 CONECT 64 2 CONECT 65 3 CONECT 66 3 CONECT 67 4 CONECT 68 4 CONECT 69 5 CONECT 70 5 CONECT 71 6 CONECT 72 6 CONECT 73 7 CONECT 74 7 CONECT 75 8 CONECT 76 8 CONECT 77 9 CONECT 78 9 CONECT 79 10 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 13 CONECT 86 13 CONECT 87 14 CONECT 88 14 CONECT 89 15 CONECT 90 15 CONECT 91 17 CONECT 92 17 CONECT 93 18 CONECT 94 19 CONECT 95 19 CONECT 96 21 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 25 CONECT 101 26 CONECT 102 27 CONECT 103 28 CONECT 104 30 CONECT 105 32 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 41 CONECT 116 42 CONECT 117 46 CONECT 118 46 CONECT 119 47 CONECT 120 47 CONECT 121 48 CONECT 122 48 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 52 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 58 CONECT 142 58 CONECT 143 59 CONECT 144 59 CONECT 145 59 MASTER 0 0 0 0 0 0 0 0 145 0 292 0 END SMILES for NP0004390 (Glycolipid G2)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[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])[H])C([H])([H])OC([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])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004390 (Glycolipid G2)InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34-,35+,36+,38+,39+,40-,41+,42+,43+,44-,45+/m0/s1 3D Structure for NP0004390 (Glycolipid G2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H86O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 851.1690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 850.60176 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCOCC(CO[C@H]1O[C@H](CO)[C@@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H86O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-54-32-34(56-37(48)28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-55-44-42(53)43(39(50)36(31-47)57-44)59-45-41(52)40(51)38(49)35(30-46)58-45/h34-36,38-47,49-53H,3-33H2,1-2H3/t34?,35-,36-,38-,39-,40+,41-,42-,43?,44+,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YKQIZMFHBJKOKA-CAQVYKBTSA-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 | NPA005755 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584696 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
