Showing NP-Card for Glycolipid G3 (NP0004391)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:52:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glycolipid G3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glycolipid G3 belongs to the class of organic compounds known as glycosylalkylacylglycerols. These are glycosylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ether linkage, and an ester linkage. Glycolipid G3 is found in Propionibacterium. Based on a literature review a small amount of articles have been published on Glycolipid G3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004391 (Glycolipid G3)
Mrv1652307012117523D
189190 0 0 0 0 999 V2000
3.4714 -4.9745 -7.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -4.7472 -6.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3690 -3.3514 -5.8326 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6356 -3.2297 -5.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8314 -1.8972 -4.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8782 -0.7410 -5.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1055 0.5623 -4.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0415 0.8572 -3.6006 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6605 1.0343 -4.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7326 1.3038 -3.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7063 1.5420 -3.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4554 1.7655 -2.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9015 2.0482 -2.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6014 2.2418 -1.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4765 0.9493 -0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0955 -0.0984 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -1.2729 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3574 -1.3491 1.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8425 -2.6805 1.7480 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4854 -2.7074 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 -3.8336 1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1916 -4.5712 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -3.7693 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1798 -4.6082 -1.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9375 -5.0528 -1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -3.0982 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1894 -2.0215 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -2.6233 2.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0699 -1.2842 2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -0.4572 2.9580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4800 0.4627 2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 1.3039 3.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6007 1.2581 2.9267 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1012 1.7142 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 3.0287 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2486 3.8658 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 3.5156 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1958 4.9848 -0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8362 5.6497 -1.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6230 5.2237 -2.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2066 5.2765 -3.1623 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3332 4.8855 -4.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0623 4.8743 -5.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4494 4.5350 -6.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3089 4.4857 -7.7835 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3508 3.3818 -7.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7969 3.2706 -8.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5229 2.9184 -9.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0091 1.5823 -10.0475 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3225 1.2604 -9.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 0.9596 4.6169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4434 2.0394 5.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 0.7703 5.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4524 -0.2160 6.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 0.3078 3.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8097 1.3728 3.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7689 -3.4845 2.8600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3867 -2.9719 3.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7084 -1.1666 1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2109 -0.2679 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2996 0.3916 2.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6224 -0.0381 2.6494 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2420 -0.9660 3.6517 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5262 -0.9474 4.9961 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2217 -1.8528 5.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5089 -1.8804 7.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0979 -2.4458 7.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4512 -2.4465 8.5315 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1006 -2.3165 7.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2556 -3.6214 8.9875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2571 -2.9587 8.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5499 -3.7375 8.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -5.5551 -8.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -4.0209 -7.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3782 -4.8041 -7.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4637 -3.2250 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9212 -0.6415 -5.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -0.9031 -6.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 1.3916 -5.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 0.4599 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 1.8189 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 0.0926 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 1.8775 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 0.0836 -4.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 2.1429 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 0.3961 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 2.4018 -4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 0.6025 -3.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 0.8525 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 2.6281 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4083 1.2633 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 2.9959 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 2.4722 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 3.0679 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 1.1318 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 0.7709 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 -1.3825 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -2.1683 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 -0.5853 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -2.7410 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 -3.4800 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -4.4626 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 -2.9968 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -5.5130 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -4.0065 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5617 -3.8169 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -2.1937 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -2.6623 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -1.0430 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 2.3600 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 1.9260 3.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 0.2468 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 2.9936 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 3.3561 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 5.5167 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 5.1534 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 5.6707 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 6.7588 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 5.8047 -3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 4.1644 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 6.2827 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 4.5712 -2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 5.5871 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 3.8456 -4.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 5.9122 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 4.2329 -4.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 5.2561 -7.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 3.5354 -6.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 5.4761 -7.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 4.3139 -8.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 2.4683 -7.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 3.7380 -6.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 4.2962 -8.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 2.6288 -7.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 3.7438 -10.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1784 1.4882 -11.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 0.7609 -9.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 0.5888 -10.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 2.1047 -9.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 0.6039 -8.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 0.0777 4.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 1.6837 6.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.6979 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4041 0.0767 5.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1667 -4.1041 8.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 -1.2449 7.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1051 -2.3724 6.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -1.9658 9.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -3.5997 9.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 -3.5300 10.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -4.6713 8.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -1.9204 8.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 -3.0040 7.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -4.1615 9.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -3.1020 7.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.5984 7.5039 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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21112 1 1 0 0 0
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M END
3D MOL for NP0004391 (Glycolipid G3)
RDKit 3D
189190 0 0 0 0 0 0 0 0999 V2000
3.4714 -4.9745 -7.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -4.7472 -6.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -3.3514 -5.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 -3.2297 -5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -1.8972 -4.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -0.7410 -5.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1055 0.5623 -4.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.8572 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 1.0343 -4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.3038 -3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 1.5420 -3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.7655 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 2.0482 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.2418 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 0.9493 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1281 1.3039 3.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6007 1.2581 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 1.7142 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 3.0287 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2066 5.2765 -3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 4.8855 -4.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 4.8743 -5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3089 4.4857 -7.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0091 1.5823 -10.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4434 2.0394 5.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2556 -3.6214 8.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -2.9587 8.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 -3.7375 8.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -5.5551 -8.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4637 -3.2250 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3199 1.8189 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5886 3.3561 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 5.5167 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 5.1534 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5899 6.7588 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 5.8047 -3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 4.1644 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9657 3.5354 -6.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 5.4761 -7.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2250 0.6039 -8.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 0.0777 4.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 1.6837 6.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.6979 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 -1.1237 5.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6584 -3.5300 10.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4338 -3.1020 7.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.5984 7.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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10 11 1 0
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12 13 1 0
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19 20 1 0
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28 29 1 0
29 30 1 0
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32 33 1 0
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28 57 1 0
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57 21 1 0
55 30 1 0
1 76 1 0
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1 78 1 0
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21112 1 1
23113 1 6
24114 1 0
24115 1 0
25116 1 0
26117 1 1
27118 1 0
28119 1 1
30120 1 1
32121 1 1
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72181 1 0
72182 1 0
73183 1 0
73184 1 0
74185 1 0
74186 1 0
75187 1 0
75188 1 0
75189 1 0
M END
3D SDF for NP0004391 (Glycolipid G3)
Mrv1652307012117523D
189190 0 0 0 0 999 V2000
3.4714 -4.9745 -7.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -4.7472 -6.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3690 -3.3514 -5.8326 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6356 -3.2297 -5.0295 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8314 -1.8972 -4.3831 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8782 -0.7410 -5.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1055 0.5623 -4.5961 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0415 0.8572 -3.6006 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6605 1.0343 -4.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7326 1.3038 -3.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7063 1.5420 -3.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4554 1.7655 -2.1274 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9015 2.0482 -2.3827 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6014 2.2418 -1.0382 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4765 0.9493 -0.2297 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0955 -0.0984 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -1.2729 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3574 -1.3491 1.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8425 -2.6805 1.7480 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4854 -2.7074 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 -3.8336 1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1916 -4.5712 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -3.7693 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1798 -4.6082 -1.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7225 -3.0982 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1894 -2.0215 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -2.6233 2.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0699 -1.2842 2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -0.4572 2.9580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4800 0.4627 2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 1.3039 3.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6007 1.2581 2.9267 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1012 1.7142 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 3.0287 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2486 3.8658 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 3.5156 0.0774 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1958 4.9848 -0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8362 5.6497 -1.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6230 5.2237 -2.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2066 5.2765 -3.1623 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3332 4.8855 -4.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0623 4.8743 -5.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4494 4.5350 -6.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3089 4.4857 -7.7835 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3508 3.3818 -7.3782 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7969 3.2706 -8.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5229 2.9184 -9.7231 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0091 1.5823 -10.0475 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3225 1.2604 -9.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 0.9596 4.6169 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4434 2.0394 5.3452 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 0.7703 5.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4524 -0.2160 6.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2814 0.3078 3.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.2996 0.3916 2.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5262 -0.9474 4.9961 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.0979 -2.4458 7.1602 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0756 -3.0205 8.5096 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1006 -2.3165 7.6218 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7361 -2.9561 7.6355 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0993 -2.9740 8.9908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2556 -3.6214 8.9875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2571 -2.9587 8.0867 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5499 -3.7375 8.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -5.5551 -8.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 -4.0209 -7.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1733 -5.6226 -6.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 -4.8041 -7.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1437 -5.5209 -5.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4637 -3.2250 -5.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -2.5970 -6.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -3.5535 -5.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -3.9777 -4.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -1.9349 -3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 -1.7429 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9212 -0.6415 -5.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -0.9031 -6.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2272 1.3916 -5.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1001 0.4599 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 1.8189 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 0.0926 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 1.8775 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 0.0836 -4.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 2.1429 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7317 0.3961 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 2.4018 -4.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 0.6025 -3.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 0.8525 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 2.6281 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4083 1.2633 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 2.9959 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 2.4722 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 3.0679 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 1.1318 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 0.7709 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 -1.3825 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -2.1683 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 -0.5853 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 -2.7410 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 -3.4800 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -4.4626 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 -2.9968 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -5.5130 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -4.0065 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 -4.2577 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 -3.8169 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -2.1937 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -2.6623 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -1.0430 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 2.3600 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 1.9260 3.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 0.2468 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 2.9936 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 3.3561 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 5.5167 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 5.1534 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 5.6707 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5899 6.7588 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 5.8047 -3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0194 4.1644 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 6.2827 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5385 4.5712 -2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 5.5871 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 3.8456 -4.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 5.9122 -5.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 4.2329 -4.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2438 5.2561 -7.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 3.5354 -6.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 5.4761 -7.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 4.3139 -8.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8946 2.4683 -7.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 3.7380 -6.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 4.2962 -8.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 2.6288 -7.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 3.7438 -10.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 3.0140 -10.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 1.4882 -11.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 0.7609 -9.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 0.5888 -10.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 2.1047 -9.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 0.6039 -8.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 0.0777 4.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 1.6837 6.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 1.6979 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5267 -1.1237 5.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 -0.2695 4.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 1.0685 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 -4.4703 3.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -3.5570 4.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8045 1.0082 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2373 -0.1362 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2953 -0.6087 3.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3408 -1.9957 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4041 0.0767 5.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5223 -1.4083 4.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2595 -1.4849 6.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3093 -2.8621 5.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4088 -0.8271 7.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0964 -2.4169 8.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5403 -1.7381 6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0859 -3.4267 6.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 -1.3788 8.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 -2.9555 9.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6678 -2.9935 9.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1667 -4.1041 8.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 -1.2449 7.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4733 -2.3580 6.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 -3.9644 7.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 -2.3724 6.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 -1.9658 9.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 -3.5997 9.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 -3.5300 10.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 -4.6713 8.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 -1.9204 8.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 -3.0040 7.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -4.1615 9.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -3.1020 7.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -4.5984 7.5039 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
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5 6 1 0 0 0 0
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33 34 1 0 0 0 0
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42 43 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
32 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
28 57 1 0 0 0 0
57 58 1 0 0 0 0
18 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 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
57 21 1 0 0 0 0
55 30 1 0 0 0 0
1 76 1 0 0 0 0
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1 78 1 0 0 0 0
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2 80 1 0 0 0 0
3 81 1 0 0 0 0
3 82 1 0 0 0 0
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4 84 1 0 0 0 0
5 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 0 0 0 0
6 88 1 0 0 0 0
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8 91 1 0 0 0 0
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9 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
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12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
18109 1 1 0 0 0
19110 1 0 0 0 0
19111 1 0 0 0 0
21112 1 1 0 0 0
23113 1 6 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
26117 1 1 0 0 0
27118 1 0 0 0 0
28119 1 1 0 0 0
30120 1 1 0 0 0
32121 1 1 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
38126 1 0 0 0 0
38127 1 0 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
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49149 1 0 0 0 0
50150 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
51153 1 1 0 0 0
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63163 1 0 0 0 0
63164 1 0 0 0 0
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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
75189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004391
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([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])[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])[C@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@]([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])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48-,49-,50-,53-,54-,55+,56-,57-,58-,59+,60-/m1/s1
> <INCHI_KEY>
HALHDMQECQAMSZ-LKJLMDQKSA-N
> <FORMULA>
C60H114O15
> <MOLECULAR_WEIGHT>
1075.557
> <EXACT_MASS>
1074.815772971
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
127.0612478261794
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate
> <ALOGPS_LOGP>
8.01
> <JCHEM_LOGP>
14.429565994000003
> <ALOGPS_LOGS>
-6.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.460698273760329
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941058248577521
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810906463398927
> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997
> <JCHEM_REFRACTIVITY>
292.55930000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.51e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004391 (Glycolipid G3)
RDKit 3D
189190 0 0 0 0 0 0 0 0999 V2000
3.4714 -4.9745 -7.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2644 -4.7472 -6.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -3.3514 -5.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 -3.2297 -5.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -1.8972 -4.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 -0.7410 -5.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1055 0.5623 -4.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 0.8572 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 1.0343 -4.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7326 1.3038 -3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 1.5420 -3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.7655 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 2.0482 -2.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.2418 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 0.9493 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 -0.0984 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -1.2729 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -1.3491 1.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8425 -2.6805 1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 -2.7074 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 -3.8336 1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1916 -4.5712 0.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -3.7693 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1798 -4.6082 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9375 -5.0528 -1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -3.0982 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1894 -2.0215 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 -2.6233 2.2463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0699 -1.2842 2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6744 -0.4572 2.9580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4800 0.4627 2.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 1.3039 3.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6007 1.2581 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 1.7142 1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 3.0287 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2486 3.8658 2.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 3.5156 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1958 4.9848 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 5.6497 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 5.2237 -2.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 5.2765 -3.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 4.8855 -4.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 4.8743 -5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4494 4.5350 -6.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 4.4857 -7.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3508 3.3818 -7.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 3.2706 -8.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5229 2.9184 -9.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004391 (Glycolipid G3)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 3.471 -4.974 -7.319 0.00 0.00 C+0 HETATM 2 C UNK 0 2.264 -4.747 -6.436 0.00 0.00 C+0 HETATM 3 C UNK 0 2.369 -3.351 -5.833 0.00 0.00 C+0 HETATM 4 C UNK 0 3.636 -3.230 -5.029 0.00 0.00 C+0 HETATM 5 C UNK 0 3.831 -1.897 -4.383 0.00 0.00 C+0 HETATM 6 C UNK 0 3.878 -0.741 -5.361 0.00 0.00 C+0 HETATM 7 C UNK 0 4.106 0.562 -4.596 0.00 0.00 C+0 HETATM 8 C UNK 0 3.042 0.857 -3.601 0.00 0.00 C+0 HETATM 9 C UNK 0 1.661 1.034 -4.182 0.00 0.00 C+0 HETATM 10 C UNK 0 0.733 1.304 -3.039 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.706 1.542 -3.441 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.455 1.766 -2.127 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.902 2.048 -2.383 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.601 2.242 -1.038 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.477 0.949 -0.230 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.096 -0.098 -0.899 0.00 0.00 O+0 HETATM 17 C UNK 0 -3.890 -1.273 -0.212 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.357 -1.349 1.185 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.842 -2.680 1.748 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.485 -2.707 1.397 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.833 -3.834 1.838 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.192 -4.571 0.860 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.378 -3.769 0.117 0.00 0.00 C+0 HETATM 24 C UNK 0 0.180 -4.608 -1.019 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.938 -5.053 -1.758 0.00 0.00 O+0 HETATM 26 C UNK 0 0.723 -3.098 0.888 0.00 0.00 C+0 HETATM 27 O UNK 0 1.189 -2.022 0.139 0.00 0.00 O+0 HETATM 28 C UNK 0 0.300 -2.623 2.246 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.070 -1.284 2.145 0.00 0.00 O+0 HETATM 30 C UNK 0 0.674 -0.457 2.958 0.00 0.00 C+0 HETATM 31 O UNK 0 1.480 0.463 2.273 0.00 0.00 O+0 HETATM 32 C UNK 0 2.128 1.304 3.159 0.00 0.00 C+0 HETATM 33 C UNK 0 3.601 1.258 2.927 0.00 0.00 C+0 HETATM 34 O UNK 0 4.101 1.714 1.721 0.00 0.00 O+0 HETATM 35 C UNK 0 3.900 3.029 1.356 0.00 0.00 C+0 HETATM 36 O UNK 0 3.249 3.866 2.035 0.00 0.00 O+0 HETATM 37 C UNK 0 4.498 3.516 0.077 0.00 0.00 C+0 HETATM 38 C UNK 0 4.196 4.985 -0.108 0.00 0.00 C+0 HETATM 39 C UNK 0 4.836 5.650 -1.245 0.00 0.00 C+0 HETATM 40 C UNK 0 4.623 5.224 -2.623 0.00 0.00 C+0 HETATM 41 C UNK 0 3.207 5.277 -3.162 0.00 0.00 C+0 HETATM 42 C UNK 0 3.333 4.886 -4.621 0.00 0.00 C+0 HETATM 43 C UNK 0 2.062 4.874 -5.394 0.00 0.00 C+0 HETATM 44 C UNK 0 2.449 4.535 -6.833 0.00 0.00 C+0 HETATM 45 C UNK 0 1.309 4.486 -7.784 0.00 0.00 C+0 HETATM 46 C UNK 0 0.351 3.382 -7.378 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.797 3.271 -8.318 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.523 2.918 -9.723 0.00 0.00 C+0 HETATM 49 C UNK 0 0.009 1.582 -10.047 0.00 0.00 C+0 HETATM 50 C UNK 0 1.323 1.260 -9.425 0.00 0.00 C+0 HETATM 51 C UNK 0 1.925 0.960 4.617 0.00 0.00 C+0 HETATM 52 O UNK 0 2.443 2.039 5.345 0.00 0.00 O+0 HETATM 53 C UNK 0 0.513 0.770 5.030 0.00 0.00 C+0 HETATM 54 O UNK 0 0.452 -0.216 6.006 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.281 0.308 3.849 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.810 1.373 3.116 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.769 -3.485 2.860 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.387 -2.972 3.958 0.00 0.00 O+0 HETATM 59 O UNK 0 -5.708 -1.167 1.439 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.211 -0.268 2.363 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.300 0.392 2.990 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.622 -0.038 2.649 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.242 -0.966 3.652 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.526 -0.947 4.996 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.222 -1.853 5.979 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.509 -1.880 7.291 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.098 -2.446 7.160 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.451 -2.446 8.531 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.076 -3.021 8.510 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.101 -2.317 7.622 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.736 -2.956 7.636 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.099 -2.974 8.991 0.00 0.00 C+0 HETATM 73 C UNK 0 0.256 -3.621 8.988 0.00 0.00 C+0 HETATM 74 C UNK 0 1.257 -2.959 8.087 0.00 0.00 C+0 HETATM 75 C UNK 0 2.550 -3.737 8.213 0.00 0.00 C+0 HETATM 76 H UNK 0 3.245 -5.555 -8.221 0.00 0.00 H+0 HETATM 77 H UNK 0 3.966 -4.021 -7.540 0.00 0.00 H+0 HETATM 78 H UNK 0 4.173 -5.623 -6.718 0.00 0.00 H+0 HETATM 79 H UNK 0 1.378 -4.804 -7.101 0.00 0.00 H+0 HETATM 80 H UNK 0 2.144 -5.521 -5.675 0.00 0.00 H+0 HETATM 81 H UNK 0 1.464 -3.225 -5.202 0.00 0.00 H+0 HETATM 82 H UNK 0 2.342 -2.597 -6.629 0.00 0.00 H+0 HETATM 83 H UNK 0 4.514 -3.554 -5.625 0.00 0.00 H+0 HETATM 84 H UNK 0 3.549 -3.978 -4.195 0.00 0.00 H+0 HETATM 85 H UNK 0 4.745 -1.935 -3.760 0.00 0.00 H+0 HETATM 86 H UNK 0 2.977 -1.743 -3.686 0.00 0.00 H+0 HETATM 87 H UNK 0 2.921 -0.642 -5.879 0.00 0.00 H+0 HETATM 88 H UNK 0 4.712 -0.903 -6.046 0.00 0.00 H+0 HETATM 89 H UNK 0 4.227 1.392 -5.348 0.00 0.00 H+0 HETATM 90 H UNK 0 5.100 0.460 -4.123 0.00 0.00 H+0 HETATM 91 H UNK 0 3.320 1.819 -3.083 0.00 0.00 H+0 HETATM 92 H UNK 0 3.038 0.093 -2.813 0.00 0.00 H+0 HETATM 93 H UNK 0 1.675 1.878 -4.884 0.00 0.00 H+0 HETATM 94 H UNK 0 1.364 0.084 -4.696 0.00 0.00 H+0 HETATM 95 H UNK 0 1.111 2.143 -2.420 0.00 0.00 H+0 HETATM 96 H UNK 0 0.732 0.396 -2.378 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.807 2.402 -4.124 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.087 0.603 -3.881 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.261 0.853 -1.532 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.024 2.628 -1.576 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.408 1.263 -2.956 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.968 2.996 -2.931 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.662 2.472 -1.182 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.097 3.068 -0.519 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.074 1.132 0.691 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.453 0.771 0.086 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.755 -1.383 -0.168 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.182 -2.168 -0.827 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.800 -0.585 1.805 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.032 -2.741 2.816 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.374 -3.480 1.213 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.585 -4.463 2.386 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.022 -2.997 -0.377 0.00 0.00 H+0 HETATM 114 H UNK 0 0.690 -5.513 -0.660 0.00 0.00 H+0 HETATM 115 H UNK 0 0.801 -4.006 -1.709 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.422 -4.258 -2.113 0.00 0.00 H+0 HETATM 117 H UNK 0 1.562 -3.817 0.963 0.00 0.00 H+0 HETATM 118 H UNK 0 1.282 -2.194 -0.810 0.00 0.00 H+0 HETATM 119 H UNK 0 1.154 -2.662 2.949 0.00 0.00 H+0 HETATM 120 H UNK 0 1.420 -1.043 3.570 0.00 0.00 H+0 HETATM 121 H UNK 0 1.790 2.360 2.985 0.00 0.00 H+0 HETATM 122 H UNK 0 4.080 1.926 3.724 0.00 0.00 H+0 HETATM 123 H UNK 0 4.021 0.247 3.210 0.00 0.00 H+0 HETATM 124 H UNK 0 4.069 2.994 -0.793 0.00 0.00 H+0 HETATM 125 H UNK 0 5.589 3.356 0.054 0.00 0.00 H+0 HETATM 126 H UNK 0 4.507 5.517 0.833 0.00 0.00 H+0 HETATM 127 H UNK 0 3.095 5.153 -0.172 0.00 0.00 H+0 HETATM 128 H UNK 0 5.964 5.671 -1.078 0.00 0.00 H+0 HETATM 129 H UNK 0 4.590 6.759 -1.158 0.00 0.00 H+0 HETATM 130 H UNK 0 5.279 5.805 -3.339 0.00 0.00 H+0 HETATM 131 H UNK 0 5.019 4.164 -2.727 0.00 0.00 H+0 HETATM 132 H UNK 0 2.793 6.283 -3.034 0.00 0.00 H+0 HETATM 133 H UNK 0 2.539 4.571 -2.654 0.00 0.00 H+0 HETATM 134 H UNK 0 4.035 5.587 -5.127 0.00 0.00 H+0 HETATM 135 H UNK 0 3.738 3.846 -4.626 0.00 0.00 H+0 HETATM 136 H UNK 0 1.658 5.912 -5.424 0.00 0.00 H+0 HETATM 137 H UNK 0 1.283 4.233 -4.992 0.00 0.00 H+0 HETATM 138 H UNK 0 3.244 5.256 -7.137 0.00 0.00 H+0 HETATM 139 H UNK 0 2.966 3.535 -6.842 0.00 0.00 H+0 HETATM 140 H UNK 0 0.745 5.476 -7.739 0.00 0.00 H+0 HETATM 141 H UNK 0 1.674 4.314 -8.796 0.00 0.00 H+0 HETATM 142 H UNK 0 0.895 2.468 -7.158 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.091 3.738 -6.394 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.284 4.296 -8.331 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.601 2.629 -7.866 0.00 0.00 H+0 HETATM 146 H UNK 0 0.081 3.744 -10.215 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.517 3.014 -10.276 0.00 0.00 H+0 HETATM 148 H UNK 0 0.178 1.488 -11.175 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.745 0.761 -9.867 0.00 0.00 H+0 HETATM 150 H UNK 0 1.939 0.589 -10.132 0.00 0.00 H+0 HETATM 151 H UNK 0 1.981 2.105 -9.239 0.00 0.00 H+0 HETATM 152 H UNK 0 1.225 0.604 -8.527 0.00 0.00 H+0 HETATM 153 H UNK 0 2.575 0.078 4.865 0.00 0.00 H+0 HETATM 154 H UNK 0 2.874 1.684 6.162 0.00 0.00 H+0 HETATM 155 H UNK 0 0.040 1.698 5.445 0.00 0.00 H+0 HETATM 156 H UNK 0 0.527 -1.124 5.588 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.126 -0.270 4.205 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.347 1.069 2.368 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.308 -4.470 3.153 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.378 -3.557 4.756 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.805 1.008 3.016 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.237 -0.136 1.716 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.295 -0.609 3.801 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.341 -1.996 3.259 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.404 0.077 5.345 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.522 -1.408 4.777 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.259 -1.485 6.153 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.309 -2.862 5.513 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.409 -0.827 7.641 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.096 -2.417 8.064 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.540 -1.738 6.498 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.086 -3.427 6.682 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.388 -1.379 8.850 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.086 -2.955 9.278 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.668 -2.994 9.553 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.167 -4.104 8.268 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.059 -1.245 7.919 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.473 -2.358 6.582 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.829 -3.964 7.182 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.105 -2.372 6.915 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.109 -1.966 9.411 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.738 -3.600 9.660 0.00 0.00 H+0 HETATM 183 H UNK 0 0.658 -3.530 10.037 0.00 0.00 H+0 HETATM 184 H UNK 0 0.152 -4.671 8.677 0.00 0.00 H+0 HETATM 185 H UNK 0 1.482 -1.920 8.369 0.00 0.00 H+0 HETATM 186 H UNK 0 0.976 -3.004 7.022 0.00 0.00 H+0 HETATM 187 H UNK 0 2.700 -4.162 9.226 0.00 0.00 H+0 HETATM 188 H UNK 0 3.434 -3.102 7.969 0.00 0.00 H+0 HETATM 189 H UNK 0 2.591 -4.598 7.504 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 80 CONECT 3 2 4 81 82 CONECT 4 3 5 83 84 CONECT 5 4 6 85 86 CONECT 6 5 7 87 88 CONECT 7 6 8 89 90 CONECT 8 7 9 91 92 CONECT 9 8 10 93 94 CONECT 10 9 11 95 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 101 102 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 CONECT 17 16 18 107 108 CONECT 18 17 19 59 109 CONECT 19 18 20 110 111 CONECT 20 19 21 CONECT 21 20 22 57 112 CONECT 22 21 23 CONECT 23 22 24 26 113 CONECT 24 23 25 114 115 CONECT 25 24 116 CONECT 26 23 27 28 117 CONECT 27 26 118 CONECT 28 26 29 57 119 CONECT 29 28 30 CONECT 30 29 31 55 120 CONECT 31 30 32 CONECT 32 31 33 51 121 CONECT 33 32 34 122 123 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 124 125 CONECT 38 37 39 126 127 CONECT 39 38 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 49 150 151 152 CONECT 51 32 52 53 153 CONECT 52 51 154 CONECT 53 51 54 55 155 CONECT 54 53 156 CONECT 55 53 56 30 157 CONECT 56 55 158 CONECT 57 28 58 21 159 CONECT 58 57 160 CONECT 59 18 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 161 162 CONECT 63 62 64 163 164 CONECT 64 63 65 165 166 CONECT 65 64 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 74 187 188 189 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 2 CONECT 81 3 CONECT 82 3 CONECT 83 4 CONECT 84 4 CONECT 85 5 CONECT 86 5 CONECT 87 6 CONECT 88 6 CONECT 89 7 CONECT 90 7 CONECT 91 8 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 17 CONECT 108 17 CONECT 109 18 CONECT 110 19 CONECT 111 19 CONECT 112 21 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 26 CONECT 118 27 CONECT 119 28 CONECT 120 30 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 37 CONECT 125 37 CONECT 126 38 CONECT 127 38 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 50 CONECT 153 51 CONECT 154 52 CONECT 155 53 CONECT 156 54 CONECT 157 55 CONECT 158 56 CONECT 159 57 CONECT 160 58 CONECT 161 62 CONECT 162 62 CONECT 163 63 CONECT 164 63 CONECT 165 64 CONECT 166 64 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 75 MASTER 0 0 0 0 0 0 0 0 189 0 380 0 END SMILES for NP0004391 (Glycolipid G3)[H]OC([H])([H])[C@@]1([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])[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])[C@]([H])(O[H])[C@]([H])(O[C@@]2([H])O[C@]([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])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0004391 (Glycolipid G3)InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48-,49-,50-,53-,54-,55+,56-,57-,58-,59+,60-/m1/s1 3D Structure for NP0004391 (Glycolipid G3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H114O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.5570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.81577 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-3-(pentadecyloxy)propan-2-yl pentadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-1-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(pentadecanoyloxy)methyl]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](COC(=O)CCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H114O15/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-69-45-48(72-52(63)42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-71-59-57(68)58(54(65)49(44-61)73-59)75-60-56(67)55(66)53(64)50(74-60)47-70-51(62)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48-50,53-61,64-68H,4-47H2,1-3H3/t48?,49-,50-,53-,54-,55+,56-,57-,58?,59+,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HALHDMQECQAMSZ-LKJLMDQKSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosylalkylacylglycerols. These are glycosylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ether linkage, and an ester linkage. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosylglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosylalkylacylglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
