Showing NP-Card for Catacerebroside B (NP0004686)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:06:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004686 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Catacerebroside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Catacerebroside b belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. Thus, catacerebroside b is considered to be a neutral glycosphingolipid. Catacerebroside B is found in Catathelasma and Catathelasma ventricosum. Catacerebroside B was first documented in 2012 (PMID: 23705359). Based on a literature review very few articles have been published on Catacerebroside b. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004686 (Catacerebroside B)
Mrv1652307012117543D
152152 0 0 0 0 999 V2000
16.1632 1.8490 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6704 1.3894 -1.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2337 1.0741 -1.1435 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7493 -0.0142 -0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9199 0.0888 1.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2645 -1.1710 1.8322 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9019 -2.4011 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2933 -3.3440 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8212 -3.2459 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6775 -3.2534 -1.0944 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3458 -3.1395 -1.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5782 -1.9086 -1.4954 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0826 -1.4926 -0.1620 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1328 -2.5213 0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6045 -2.1810 1.7836 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8645 -0.8824 1.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6902 -0.8209 0.9551 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9612 0.5105 1.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3377 0.7429 2.4169 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1956 -0.1963 2.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0550 0.0019 1.7230 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5357 1.3953 1.7780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4382 1.6870 0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7217 1.4913 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.2850 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.0711 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 1.1488 0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.8122 0.4016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1553 2.0496 0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3421 3.9515 -3.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.3236 4.4756 -1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 5.2945 -0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9395 6.3817 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 -0.2125 -0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.6727 -0.0475 -1.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9721 1.3000 -2.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -0.9081 -2.7628 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0137 -0.6052 -2.7686 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.1550 -1.9345 -0.9339 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1032 -1.7413 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4033 -1.1324 -0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4015 -0.9106 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8858 -2.1072 1.6102 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5990 -3.1297 0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7969 -2.5521 0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8327 -1.9619 0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4130 -2.9692 1.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.4684 -2.3158 2.7948 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6173 -1.7613 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8307 1.1143 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8653 2.7527 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3995 2.2499 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2997 0.5371 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9170 2.2048 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9772 0.7672 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6015 2.0146 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6421 -0.2069 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2148 -0.9874 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9705 0.0454 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4544 0.9988 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4444 -1.0809 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2036 -1.0504 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9935 -2.5345 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8067 -4.2717 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4422 -4.3109 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2720 -2.5937 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.6458 -3.5069 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4261 -2.2180 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 -2.9920 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 -0.7309 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 -0.0150 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 -1.6839 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 -0.8605 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 1.2811 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 0.5948 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 1.7993 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 0.6165 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 -1.2591 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 0.1163 3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 -0.7108 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -0.2838 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 2.1650 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 1.5933 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 2.8928 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 2.0615 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 1.3164 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 0.3140 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 2.4837 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 1.7198 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 3.9674 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3810 5.3138 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 6.8833 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2307 -0.8808 -3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9133 0.2224 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9781 -0.4302 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 -2.4617 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6978 -2.6600 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5757 -1.0332 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2171 -2.6920 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1315 -0.0817 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8285 -1.6223 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0165 -0.1930 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3096 -0.3654 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9896 -2.6441 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5849 -1.7884 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9511 -3.9165 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9479 -3.6090 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5211 -1.8194 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
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56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
40 31 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
2 63 1 0 0 0 0
2 64 1 0 0 0 0
3 65 1 0 0 0 0
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4 67 1 0 0 0 0
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5 70 1 0 0 0 0
6 71 1 0 0 0 0
6 72 1 0 0 0 0
7 73 1 0 0 0 0
8 74 1 0 0 0 0
9 75 1 0 0 0 0
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10 77 1 0 0 0 0
10 78 1 0 0 0 0
11 79 1 0 0 0 0
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13 83 1 0 0 0 0
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14 85 1 0 0 0 0
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15 87 1 0 0 0 0
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16 89 1 0 0 0 0
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17 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
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19 96 1 0 0 0 0
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20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
22101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 6 0 0 0
24104 1 0 0 0 0
27105 1 0 0 0 0
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36114 1 6 0 0 0
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M END
3D MOL for NP0004686 (Catacerebroside B)
RDKit 3D
152152 0 0 0 0 0 0 0 0999 V2000
16.1632 1.8490 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6704 1.3894 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2337 1.0741 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7493 -0.0142 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9199 0.0888 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2645 -1.1710 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9019 -2.4011 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2933 -3.3440 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8212 -3.2459 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6775 -3.2534 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3458 -3.1395 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 -1.9086 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0826 -1.4926 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1328 -2.5213 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6045 -2.1810 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8645 -0.8824 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -0.8209 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 0.5105 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 0.7429 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1956 -0.1963 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 0.0019 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 1.3953 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 1.6870 0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7217 1.4913 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.2850 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.0711 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 1.1488 0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.8122 0.4016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1553 2.0496 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 2.8858 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7126 4.7034 -2.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3421 3.9515 -3.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3874 6.1020 -3.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6727 -0.0475 -1.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9721 1.3000 -2.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -0.9081 -2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 -0.6052 -2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -0.6364 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 -1.9345 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1032 -1.7413 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4015 -0.9106 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8858 -2.1072 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5990 -3.1297 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7969 -2.5521 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8327 -1.9619 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.4684 -2.3158 2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6173 -1.7613 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004686 (Catacerebroside B)
Mrv1652307012117543D
152152 0 0 0 0 999 V2000
16.1632 1.8490 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2578 -0.7108 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3600 2.1650 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
28 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
40 31 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
2 63 1 0 0 0 0
2 64 1 0 0 0 0
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
5 69 1 0 0 0 0
5 70 1 0 0 0 0
6 71 1 0 0 0 0
6 72 1 0 0 0 0
7 73 1 0 0 0 0
8 74 1 0 0 0 0
9 75 1 0 0 0 0
9 76 1 0 0 0 0
10 77 1 0 0 0 0
10 78 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
12 81 1 0 0 0 0
12 82 1 0 0 0 0
13 83 1 0 0 0 0
13 84 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 0 0 0 0
16 90 1 0 0 0 0
17 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
19 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 0 0 0 0
21100 1 0 0 0 0
22101 1 0 0 0 0
22102 1 0 0 0 0
23103 1 6 0 0 0
24104 1 0 0 0 0
27105 1 0 0 0 0
28106 1 1 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
31109 1 1 0 0 0
33110 1 1 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
35113 1 0 0 0 0
36114 1 6 0 0 0
37115 1 0 0 0 0
38116 1 6 0 0 0
39117 1 0 0 0 0
40118 1 1 0 0 0
41119 1 0 0 0 0
42120 1 6 0 0 0
43121 1 0 0 0 0
44122 1 1 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
46125 1 0 0 0 0
47126 1 0 0 0 0
47127 1 0 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
49130 1 0 0 0 0
49131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
52136 1 0 0 0 0
52137 1 0 0 0 0
53138 1 0 0 0 0
53139 1 0 0 0 0
54140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 0 0 0 0
56145 1 0 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004686
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[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])C(\[H])=C(\[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([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@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h13,15,39-46,48,50-56H,3-12,14,16-38H2,1-2H3,(H,49,57)/b15-13-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
> <INCHI_KEY>
NUBWPJRCBFPJEK-HGOUHTFASA-N
> <FORMULA>
C48H93NO10
> <MOLECULAR_WEIGHT>
844.269
> <EXACT_MASS>
843.679948199
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
102.33471919195229
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,17Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracos-17-enamide
> <ALOGPS_LOGP>
7.59
> <JCHEM_LOGP>
10.549191830333333
> <ALOGPS_LOGS>
-5.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.614174299024175
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.045026491109326
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177580157
> <JCHEM_POLAR_SURFACE_AREA>
189.17
> <JCHEM_REFRACTIVITY>
238.0047
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,17Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracos-17-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004686 (Catacerebroside B)
RDKit 3D
152152 0 0 0 0 0 0 0 0999 V2000
16.1632 1.8490 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6704 1.3894 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2337 1.0741 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7493 -0.0142 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9199 0.0888 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2645 -1.1710 1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9019 -2.4011 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2933 -3.3440 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8212 -3.2459 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6775 -3.2534 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3458 -3.1395 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 -1.9086 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0826 -1.4926 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1328 -2.5213 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6045 -2.1810 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8645 -0.8824 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -0.8209 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 0.5105 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 0.7429 2.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1956 -0.1963 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 0.0019 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5357 1.3953 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4382 1.6870 0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7217 1.4913 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 1.2850 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 1.0711 2.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 1.1488 0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.8122 0.4016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1553 2.0496 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 2.8858 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 4.0226 -0.3169 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8227 3.8760 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7126 4.7034 -2.3802 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3421 3.9515 -3.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3089 4.6827 -4.7312 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 5.0106 -2.8060 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3874 6.1020 -3.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 5.3955 -1.6942 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3236 4.4756 -1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0898 5.2945 -0.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9395 6.3817 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 -0.2125 -0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3451 -1.4962 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -0.0475 -1.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9721 1.3000 -2.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -0.9081 -2.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 -0.6052 -2.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -0.6364 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 -1.9345 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1032 -1.7413 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4033 -1.1324 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4015 -0.9106 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8858 -2.1072 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5990 -3.1297 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7969 -2.5521 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8327 -1.9619 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4130 -2.9692 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4684 -2.3158 2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6173 -1.7613 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8307 1.1143 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8653 2.7527 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3995 2.2499 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2997 0.5371 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9170 2.2048 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9772 0.7672 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6015 2.0146 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6421 -0.2069 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2148 -0.9874 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9705 0.0454 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4544 0.9988 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4444 -1.0809 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2036 -1.0504 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9935 -2.5345 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8067 -4.2717 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4422 -4.3109 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2720 -2.5937 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2163 -4.1839 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3310 -2.4287 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4816 -3.2750 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7203 -4.0654 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6568 -1.8850 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1589 -1.0029 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8066 -1.1582 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3910 -0.5777 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2523 -2.6703 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6458 -3.5069 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4261 -2.2180 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9056 -2.9920 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 -0.7309 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5591 -0.0150 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 -1.6839 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0645 -0.8605 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 1.2811 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 0.5948 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 1.7993 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1605 0.6165 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 -1.2591 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 0.1163 3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 -0.7108 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -0.2838 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 2.1650 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 1.5933 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 2.8928 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 2.0615 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6130 1.3164 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 0.3140 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 2.4837 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 1.7198 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 3.9674 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3264 5.6134 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 3.0361 -3.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3444 3.5585 -3.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2306 5.0722 -4.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9058 4.1535 -3.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5793 6.1903 -4.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 6.4104 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 4.8814 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3810 5.3138 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 6.8833 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9584 -0.3203 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 -1.4538 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -0.2163 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 1.4187 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 -2.0051 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 -0.8808 -3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -1.2862 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1162 0.4544 -3.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9133 0.2224 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9781 -0.4302 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2410 -2.4617 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6978 -2.6600 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5757 -1.0332 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2171 -2.6920 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1315 -0.0817 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8285 -1.6223 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0165 -0.1930 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3096 -0.3654 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9896 -2.6441 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5849 -1.7884 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9511 -3.9165 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9479 -3.6090 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5211 -1.8194 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2862 -3.4142 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6696 -1.6070 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4358 -1.0885 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6119 -3.3284 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9006 -3.7982 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0080 -1.4531 3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8865 -3.0306 3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8756 -2.4396 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4718 -1.6804 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3286 -0.7394 1.6261 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 2 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
23 25 1 0
25 26 2 0
25 27 1 0
27 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
34 35 1 0
33 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
28 42 1 0
42 43 1 0
42 44 1 0
44 45 1 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
40 31 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
8 74 1 0
9 75 1 0
9 76 1 0
10 77 1 0
10 78 1 0
11 79 1 0
11 80 1 0
12 81 1 0
12 82 1 0
13 83 1 0
13 84 1 0
14 85 1 0
14 86 1 0
15 87 1 0
15 88 1 0
16 89 1 0
16 90 1 0
17 91 1 0
17 92 1 0
18 93 1 0
18 94 1 0
19 95 1 0
19 96 1 0
20 97 1 0
20 98 1 0
21 99 1 0
21100 1 0
22101 1 0
22102 1 0
23103 1 6
24104 1 0
27105 1 0
28106 1 1
29107 1 0
29108 1 0
31109 1 1
33110 1 1
34111 1 0
34112 1 0
35113 1 0
36114 1 6
37115 1 0
38116 1 6
39117 1 0
40118 1 1
41119 1 0
42120 1 6
43121 1 0
44122 1 1
45123 1 0
46124 1 0
46125 1 0
47126 1 0
47127 1 0
48128 1 0
48129 1 0
49130 1 0
49131 1 0
50132 1 0
50133 1 0
51134 1 0
51135 1 0
52136 1 0
52137 1 0
53138 1 0
53139 1 0
54140 1 0
54141 1 0
55142 1 0
55143 1 0
56144 1 0
56145 1 0
57146 1 0
57147 1 0
58148 1 0
58149 1 0
59150 1 0
59151 1 0
59152 1 0
M END
PDB for NP0004686 (Catacerebroside B)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 16.163 1.849 0.204 0.00 0.00 C+0 HETATM 2 C UNK 0 15.670 1.389 -1.119 0.00 0.00 C+0 HETATM 3 C UNK 0 14.234 1.074 -1.143 0.00 0.00 C+0 HETATM 4 C UNK 0 13.749 -0.014 -0.298 0.00 0.00 C+0 HETATM 5 C UNK 0 13.920 0.089 1.183 0.00 0.00 C+0 HETATM 6 C UNK 0 13.264 -1.171 1.832 0.00 0.00 C+0 HETATM 7 C UNK 0 13.902 -2.401 1.384 0.00 0.00 C+0 HETATM 8 C UNK 0 13.293 -3.344 0.739 0.00 0.00 C+0 HETATM 9 C UNK 0 11.821 -3.246 0.383 0.00 0.00 C+0 HETATM 10 C UNK 0 11.678 -3.253 -1.094 0.00 0.00 C+0 HETATM 11 C UNK 0 10.346 -3.139 -1.685 0.00 0.00 C+0 HETATM 12 C UNK 0 9.578 -1.909 -1.495 0.00 0.00 C+0 HETATM 13 C UNK 0 9.083 -1.493 -0.162 0.00 0.00 C+0 HETATM 14 C UNK 0 8.133 -2.521 0.428 0.00 0.00 C+0 HETATM 15 C UNK 0 7.604 -2.181 1.784 0.00 0.00 C+0 HETATM 16 C UNK 0 6.864 -0.882 1.882 0.00 0.00 C+0 HETATM 17 C UNK 0 5.690 -0.821 0.955 0.00 0.00 C+0 HETATM 18 C UNK 0 4.961 0.510 1.089 0.00 0.00 C+0 HETATM 19 C UNK 0 4.338 0.743 2.417 0.00 0.00 C+0 HETATM 20 C UNK 0 3.196 -0.196 2.740 0.00 0.00 C+0 HETATM 21 C UNK 0 2.055 0.002 1.723 0.00 0.00 C+0 HETATM 22 C UNK 0 1.536 1.395 1.778 0.00 0.00 C+0 HETATM 23 C UNK 0 0.438 1.687 0.831 0.00 0.00 C+0 HETATM 24 O UNK 0 0.722 1.491 -0.515 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.924 1.285 1.201 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.218 1.071 2.397 0.00 0.00 O+0 HETATM 27 N UNK 0 -1.926 1.149 0.215 0.00 0.00 N+0 HETATM 28 C UNK 0 -3.287 0.812 0.402 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.155 2.050 0.654 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.062 2.886 -0.407 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.855 4.023 -0.317 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.823 3.876 -1.309 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.713 4.703 -2.380 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.342 3.951 -3.566 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.309 4.683 -4.731 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.308 5.011 -2.806 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.387 6.102 -3.680 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.391 5.396 -1.694 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.324 4.476 -1.689 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.090 5.295 -0.373 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.939 6.382 -0.193 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.913 -0.213 -0.449 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.345 -1.496 -0.104 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.673 -0.048 -1.917 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.972 1.300 -2.307 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.588 -0.908 -2.763 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.014 -0.605 -2.769 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.918 -0.636 -1.637 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.155 -1.935 -0.934 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.103 -1.741 0.260 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.403 -1.132 -0.195 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.402 -0.911 0.888 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.886 -2.107 1.610 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.599 -3.130 0.760 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.797 -2.552 0.067 0.00 0.00 C+0 HETATM 56 C UNK 0 -13.833 -1.962 0.952 0.00 0.00 C+0 HETATM 57 C UNK 0 -14.413 -2.969 1.918 0.00 0.00 C+0 HETATM 58 C UNK 0 -15.468 -2.316 2.795 0.00 0.00 C+0 HETATM 59 C UNK 0 -16.617 -1.761 1.962 0.00 0.00 C+0 HETATM 60 H UNK 0 16.831 1.114 0.717 0.00 0.00 H+0 HETATM 61 H UNK 0 16.865 2.753 0.026 0.00 0.00 H+0 HETATM 62 H UNK 0 15.399 2.250 0.897 0.00 0.00 H+0 HETATM 63 H UNK 0 16.300 0.537 -1.500 0.00 0.00 H+0 HETATM 64 H UNK 0 15.917 2.205 -1.885 0.00 0.00 H+0 HETATM 65 H UNK 0 13.977 0.767 -2.229 0.00 0.00 H+0 HETATM 66 H UNK 0 13.601 2.015 -0.983 0.00 0.00 H+0 HETATM 67 H UNK 0 12.642 -0.207 -0.523 0.00 0.00 H+0 HETATM 68 H UNK 0 14.215 -0.987 -0.636 0.00 0.00 H+0 HETATM 69 H UNK 0 14.970 0.045 1.504 0.00 0.00 H+0 HETATM 70 H UNK 0 13.454 0.999 1.600 0.00 0.00 H+0 HETATM 71 H UNK 0 13.444 -1.081 2.944 0.00 0.00 H+0 HETATM 72 H UNK 0 12.204 -1.050 1.687 0.00 0.00 H+0 HETATM 73 H UNK 0 14.993 -2.535 1.619 0.00 0.00 H+0 HETATM 74 H UNK 0 13.807 -4.272 0.411 0.00 0.00 H+0 HETATM 75 H UNK 0 11.442 -4.311 0.697 0.00 0.00 H+0 HETATM 76 H UNK 0 11.272 -2.594 0.993 0.00 0.00 H+0 HETATM 77 H UNK 0 12.216 -4.184 -1.505 0.00 0.00 H+0 HETATM 78 H UNK 0 12.331 -2.429 -1.545 0.00 0.00 H+0 HETATM 79 H UNK 0 10.482 -3.275 -2.809 0.00 0.00 H+0 HETATM 80 H UNK 0 9.720 -4.065 -1.412 0.00 0.00 H+0 HETATM 81 H UNK 0 8.657 -1.885 -2.187 0.00 0.00 H+0 HETATM 82 H UNK 0 10.159 -1.003 -1.898 0.00 0.00 H+0 HETATM 83 H UNK 0 9.807 -1.158 0.560 0.00 0.00 H+0 HETATM 84 H UNK 0 8.391 -0.578 -0.408 0.00 0.00 H+0 HETATM 85 H UNK 0 7.252 -2.670 -0.259 0.00 0.00 H+0 HETATM 86 H UNK 0 8.646 -3.507 0.492 0.00 0.00 H+0 HETATM 87 H UNK 0 8.426 -2.218 2.564 0.00 0.00 H+0 HETATM 88 H UNK 0 6.906 -2.992 2.110 0.00 0.00 H+0 HETATM 89 H UNK 0 6.603 -0.731 2.962 0.00 0.00 H+0 HETATM 90 H UNK 0 7.559 -0.015 1.643 0.00 0.00 H+0 HETATM 91 H UNK 0 5.007 -1.684 1.065 0.00 0.00 H+0 HETATM 92 H UNK 0 6.064 -0.861 -0.087 0.00 0.00 H+0 HETATM 93 H UNK 0 5.765 1.281 0.953 0.00 0.00 H+0 HETATM 94 H UNK 0 4.253 0.595 0.264 0.00 0.00 H+0 HETATM 95 H UNK 0 4.053 1.799 2.514 0.00 0.00 H+0 HETATM 96 H UNK 0 5.160 0.617 3.184 0.00 0.00 H+0 HETATM 97 H UNK 0 3.466 -1.259 2.687 0.00 0.00 H+0 HETATM 98 H UNK 0 2.759 0.116 3.709 0.00 0.00 H+0 HETATM 99 H UNK 0 1.258 -0.711 2.001 0.00 0.00 H+0 HETATM 100 H UNK 0 2.478 -0.284 0.760 0.00 0.00 H+0 HETATM 101 H UNK 0 2.360 2.165 1.704 0.00 0.00 H+0 HETATM 102 H UNK 0 1.126 1.593 2.824 0.00 0.00 H+0 HETATM 103 H UNK 0 0.418 2.893 0.860 0.00 0.00 H+0 HETATM 104 H UNK 0 1.496 2.062 -0.792 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.613 1.316 -0.778 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.283 0.314 1.473 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.879 2.484 1.643 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.226 1.720 0.775 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.379 3.967 0.682 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.326 5.613 -2.280 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.690 3.036 -3.711 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.344 3.559 -3.315 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.231 5.072 -4.856 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.906 4.154 -3.426 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.579 6.190 -4.264 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.948 6.410 -1.802 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.583 4.881 -2.208 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.381 5.314 0.482 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.757 6.883 0.640 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.958 -0.320 -0.157 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.298 -1.454 0.890 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.632 -0.216 -2.163 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.632 1.419 -3.250 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.396 -2.005 -2.499 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.231 -0.881 -3.841 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.474 -1.286 -3.577 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.116 0.454 -3.226 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.913 0.222 -0.930 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.978 -0.430 -2.139 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.241 -2.462 -0.610 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.698 -2.660 -1.611 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.576 -1.033 0.948 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.217 -2.692 0.808 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.132 -0.082 -0.564 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.829 -1.622 -1.091 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.017 -0.193 1.675 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.310 -0.365 0.494 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.990 -2.644 2.043 0.00 0.00 H+0 HETATM 139 H UNK 0 -11.585 -1.788 2.414 0.00 0.00 H+0 HETATM 140 H UNK 0 -11.951 -3.917 1.466 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.948 -3.609 0.032 0.00 0.00 H+0 HETATM 142 H UNK 0 -12.521 -1.819 -0.722 0.00 0.00 H+0 HETATM 143 H UNK 0 -13.286 -3.414 -0.469 0.00 0.00 H+0 HETATM 144 H UNK 0 -14.670 -1.607 0.299 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.436 -1.089 1.535 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.612 -3.328 2.599 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.901 -3.798 1.353 0.00 0.00 H+0 HETATM 148 H UNK 0 -15.008 -1.453 3.319 0.00 0.00 H+0 HETATM 149 H UNK 0 -15.886 -3.031 3.523 0.00 0.00 H+0 HETATM 150 H UNK 0 -16.876 -2.440 1.115 0.00 0.00 H+0 HETATM 151 H UNK 0 -17.472 -1.680 2.663 0.00 0.00 H+0 HETATM 152 H UNK 0 -16.329 -0.739 1.626 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 CONECT 8 7 9 74 CONECT 9 8 10 75 76 CONECT 10 9 11 77 78 CONECT 11 10 12 79 80 CONECT 12 11 13 81 82 CONECT 13 12 14 83 84 CONECT 14 13 15 85 86 CONECT 15 14 16 87 88 CONECT 16 15 17 89 90 CONECT 17 16 18 91 92 CONECT 18 17 19 93 94 CONECT 19 18 20 95 96 CONECT 20 19 21 97 98 CONECT 21 20 22 99 100 CONECT 22 21 23 101 102 CONECT 23 22 24 25 103 CONECT 24 23 104 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 105 CONECT 28 27 29 42 106 CONECT 29 28 30 107 108 CONECT 30 29 31 CONECT 31 30 32 40 109 CONECT 32 31 33 CONECT 33 32 34 36 110 CONECT 34 33 35 111 112 CONECT 35 34 113 CONECT 36 33 37 38 114 CONECT 37 36 115 CONECT 38 36 39 40 116 CONECT 39 38 117 CONECT 40 38 41 31 118 CONECT 41 40 119 CONECT 42 28 43 44 120 CONECT 43 42 121 CONECT 44 42 45 46 122 CONECT 45 44 123 CONECT 46 44 47 124 125 CONECT 47 46 48 126 127 CONECT 48 47 49 128 129 CONECT 49 48 50 130 131 CONECT 50 49 51 132 133 CONECT 51 50 52 134 135 CONECT 52 51 53 136 137 CONECT 53 52 54 138 139 CONECT 54 53 55 140 141 CONECT 55 54 56 142 143 CONECT 56 55 57 144 145 CONECT 57 56 58 146 147 CONECT 58 57 59 148 149 CONECT 59 58 150 151 152 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 8 CONECT 75 9 CONECT 76 9 CONECT 77 10 CONECT 78 10 CONECT 79 11 CONECT 80 11 CONECT 81 12 CONECT 82 12 CONECT 83 13 CONECT 84 13 CONECT 85 14 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 16 CONECT 90 16 CONECT 91 17 CONECT 92 17 CONECT 93 18 CONECT 94 18 CONECT 95 19 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 21 CONECT 101 22 CONECT 102 22 CONECT 103 23 CONECT 104 24 CONECT 105 27 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 31 CONECT 110 33 CONECT 111 34 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 46 CONECT 126 47 CONECT 127 47 CONECT 128 48 CONECT 129 48 CONECT 130 49 CONECT 131 49 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 53 CONECT 140 54 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 56 CONECT 146 57 CONECT 147 57 CONECT 148 58 CONECT 149 58 CONECT 150 59 CONECT 151 59 CONECT 152 59 MASTER 0 0 0 0 0 0 0 0 152 0 304 0 END SMILES for NP0004686 (Catacerebroside B)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(O[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])C(\[H])=C(\[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([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@]1([H])O[H] INCHI for NP0004686 (Catacerebroside B)InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h13,15,39-46,48,50-56H,3-12,14,16-38H2,1-2H3,(H,49,57)/b15-13-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1 3D Structure for NP0004686 (Catacerebroside B) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H93NO10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 844.2690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 843.67995 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,17Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracos-17-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,17Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl]-2-hydroxytetracos-17-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCC\C=C/CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h13,15,39-46,48,50-56H,3-12,14,16-38H2,1-2H3,(H,49,57)/b15-13-/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NUBWPJRCBFPJEK-HGOUHTFASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA015463 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00044615 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9084311 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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