Showing NP-Card for 18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside (NP0003833)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:58:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside is found in Acarospora and Pleopsidium gobiense. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)
Mrv1652307012117493D
105107 0 0 0 0 999 V2000
9.9414 1.4834 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3308 1.2847 1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2785 0.8434 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3119 -0.4886 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2109 -0.7667 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 -1.7621 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -2.3417 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.0655 -1.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1542 -0.8695 -1.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1469 -0.0534 -0.3991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3903 1.1768 -0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9459 1.3386 -0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2035 1.1419 -1.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6907 1.4189 -1.4048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0494 0.5022 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4251 0.7939 -0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.4473 -0.5368 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
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43101 1 0 0 0 0
44102 1 6 0 0 0
45103 1 0 0 0 0
46104 1 1 0 0 0
47105 1 0 0 0 0
M END
3D MOL for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)
RDKit 3D
105107 0 0 0 0 0 0 0 0999 V2000
9.9414 1.4834 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3308 1.2847 1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2785 0.8434 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3119 -0.4886 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2109 -0.7667 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 -1.7621 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -2.3417 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.0655 -1.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1542 -0.8695 -1.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1469 -0.0534 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 1.1768 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 1.3386 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 1.1419 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 1.4189 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 0.5022 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.7939 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 56 1 0
11 57 1 0
11 58 1 0
12 59 1 0
12 60 1 0
13 61 1 0
13 62 1 0
14 63 1 0
14 64 1 0
15 65 1 0
15 66 1 0
16 67 1 0
16 68 1 0
17 69 1 0
17 70 1 0
18 71 1 0
18 72 1 0
19 73 1 0
19 74 1 0
20 75 1 0
20 76 1 0
21 77 1 0
21 78 1 0
22 79 1 0
22 80 1 0
23 81 1 6
24 82 1 0
24 83 1 0
24 84 1 0
26 85 1 6
28 86 1 6
29 87 1 0
29 88 1 0
30 89 1 0
31 90 1 6
32 91 1 0
33 92 1 1
34 93 1 0
35 94 1 1
36 95 1 0
40 96 1 6
41 97 1 0
41 98 1 0
41 99 1 0
42100 1 6
43101 1 0
44102 1 6
45103 1 0
46104 1 1
47105 1 0
M END
3D SDF for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)
Mrv1652307012117493D
105107 0 0 0 0 999 V2000
9.9414 1.4834 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3308 1.2847 1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2785 0.8434 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3119 -0.4886 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2109 -0.7667 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 -1.7621 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -2.3417 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.0655 -1.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1542 -0.8695 -1.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1469 -0.0534 -0.3991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3903 1.1768 -0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9459 1.3386 -0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2035 1.1419 -1.5714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6907 1.4189 -1.4048 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0494 0.5022 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4251 0.7939 -0.3399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6696 2.1916 0.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1525 2.5123 0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8761 2.3415 -1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3347 2.6810 -0.8717 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9932 1.8007 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9630 0.3445 -0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6566 -0.4130 0.9256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8811 -0.1315 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9765 -0.0349 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8530 -1.0928 0.7525 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5825 -0.7552 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7442 -1.4892 -0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3960 -0.9767 -1.8159 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5740 -1.6313 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7262 -1.2744 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1957 -2.4724 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0254 -0.5213 1.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6787 0.7597 1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7226 -1.2596 1.9857 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0489 -2.6110 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 -1.5380 -1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -2.5846 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 -3.0235 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 -3.1734 -1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4967 -3.7160 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5560 -0.8420 -0.9170 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8611 -2.2010 -0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7108 0.0460 -0.5639 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9037 -0.6392 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5671 0.4296 0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7187 1.1090 1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4039 0.6020 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9018 1.6268 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 2.4023 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6187 2.2977 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2620 -1.1570 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4929 -2.3277 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.2937 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 0.2023 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -0.7159 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 1.6141 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 2.0135 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 0.7894 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 2.4259 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 1.9328 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 0.1455 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 1.2035 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4812 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -0.5721 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 0.5655 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 0.5553 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 0.0522 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 2.3456 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 2.9658 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 1.8370 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 3.5476 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 3.0887 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 1.3075 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 3.7262 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 2.6600 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0592 2.1050 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 1.9603 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -0.0624 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5366 0.1361 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5336 -1.4938 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 0.7793 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 -1.0164 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.0364 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2534 -1.9920 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4670 -2.5589 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 -1.0355 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6212 0.1022 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5030 -2.3516 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6391 -0.7245 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3036 -3.1764 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6919 -0.5120 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9806 1.1632 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2635 -0.8312 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6661 -2.6757 2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 -4.0143 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 -4.4419 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 -2.9573 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4059 -4.3482 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 -0.7027 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3802 -2.5376 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6658 0.9872 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0085 -0.8012 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4473 -0.5368 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4829 0.5905 0.8610 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 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
9 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
4 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
46 2 1 0 0 0 0
40 8 1 0 0 0 0
35 26 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 51 1 6 0 0 0
4 52 1 1 0 0 0
8 53 1 6 0 0 0
9 54 1 6 0 0 0
10 55 1 0 0 0 0
10 56 1 0 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 63 1 0 0 0 0
14 64 1 0 0 0 0
15 65 1 0 0 0 0
15 66 1 0 0 0 0
16 67 1 0 0 0 0
16 68 1 0 0 0 0
17 69 1 0 0 0 0
17 70 1 0 0 0 0
18 71 1 0 0 0 0
18 72 1 0 0 0 0
19 73 1 0 0 0 0
19 74 1 0 0 0 0
20 75 1 0 0 0 0
20 76 1 0 0 0 0
21 77 1 0 0 0 0
21 78 1 0 0 0 0
22 79 1 0 0 0 0
22 80 1 0 0 0 0
23 81 1 6 0 0 0
24 82 1 0 0 0 0
24 83 1 0 0 0 0
24 84 1 0 0 0 0
26 85 1 6 0 0 0
28 86 1 6 0 0 0
29 87 1 0 0 0 0
29 88 1 0 0 0 0
30 89 1 0 0 0 0
31 90 1 6 0 0 0
32 91 1 0 0 0 0
33 92 1 1 0 0 0
34 93 1 0 0 0 0
35 94 1 1 0 0 0
36 95 1 0 0 0 0
40 96 1 6 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
41 99 1 0 0 0 0
42100 1 6 0 0 0
43101 1 0 0 0 0
44102 1 6 0 0 0
45103 1 0 0 0 0
46104 1 1 0 0 0
47105 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003833
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([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@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])C(=O)O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([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/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1
> <INCHI_KEY>
DNKGXUZPTUSIQT-JETRDBANSA-N
> <FORMULA>
C33H58O14
> <MOLECULAR_WEIGHT>
678.813
> <EXACT_MASS>
678.382656548
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
105
> <JCHEM_AVERAGE_POLARIZABILITY>
73.56235615391576
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate
> <ALOGPS_LOGP>
2.43
> <JCHEM_LOGP>
2.333013592666666
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.43554761345666
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909020211564924
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835402761526
> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998
> <JCHEM_REFRACTIVITY>
164.7716000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)
RDKit 3D
105107 0 0 0 0 0 0 0 0999 V2000
9.9414 1.4834 2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3308 1.2847 1.0089 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2785 0.8434 0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3119 -0.4886 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2109 -0.7667 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2637 -1.7621 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5005 -2.3417 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.0655 -1.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1542 -0.8695 -1.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1469 -0.0534 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 1.1768 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9459 1.3386 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 1.1419 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 1.4189 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0494 0.5022 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.7939 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 2.1916 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 2.5123 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 2.3415 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 2.6810 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 1.8007 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9630 0.3445 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6566 -0.4130 0.9256 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8811 -0.1315 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9765 -0.0349 1.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8530 -1.0928 0.7525 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5825 -0.7552 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7442 -1.4892 -0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3960 -0.9767 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5740 -1.6313 -2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7262 -1.2744 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1957 -2.4724 1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0254 -0.5213 1.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6787 0.7597 1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7226 -1.2596 1.9857 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0489 -2.6110 2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 -1.5380 -1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 -2.5846 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 -3.0235 -0.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 -3.1734 -1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4967 -3.7160 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5560 -0.8420 -0.9170 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8611 -2.2010 -0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7108 0.0460 -0.5639 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9037 -0.6392 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5671 0.4296 0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7187 1.1090 1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4039 0.6020 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9018 1.6268 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3101 2.4023 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6187 2.2977 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2620 -1.1570 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4929 -2.3277 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 -0.2937 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 0.2023 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -0.7159 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 1.6141 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 2.0135 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 0.7894 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 2.4259 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 1.9328 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 0.1455 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 1.2035 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4812 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -0.5721 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 0.5655 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8338 0.5553 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 0.0522 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 2.3456 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 2.9658 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 1.8370 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2995 3.5476 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 3.0887 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8511 1.3075 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 3.7262 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 2.6600 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0592 2.1050 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 1.9603 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9235 -0.0624 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5366 0.1361 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5336 -1.4938 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2957 0.7793 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 -1.0164 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.0364 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2534 -1.9920 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4670 -2.5589 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 -1.0355 -2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6212 0.1022 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5030 -2.3516 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6391 -0.7245 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3036 -3.1764 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6919 -0.5120 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9806 1.1632 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2635 -0.8312 2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6661 -2.6757 2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 -4.0143 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 -4.4419 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 -2.9573 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4059 -4.3482 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3438 -0.7027 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3802 -2.5376 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6658 0.9872 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0085 -0.8012 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4473 -0.5368 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4829 0.5905 0.8610 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 2 0
6 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
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
9 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
4 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 2 1 0
40 8 1 0
35 26 1 0
1 48 1 0
1 49 1 0
1 50 1 0
2 51 1 6
4 52 1 1
8 53 1 6
9 54 1 6
10 55 1 0
10 56 1 0
11 57 1 0
11 58 1 0
12 59 1 0
12 60 1 0
13 61 1 0
13 62 1 0
14 63 1 0
14 64 1 0
15 65 1 0
15 66 1 0
16 67 1 0
16 68 1 0
17 69 1 0
17 70 1 0
18 71 1 0
18 72 1 0
19 73 1 0
19 74 1 0
20 75 1 0
20 76 1 0
21 77 1 0
21 78 1 0
22 79 1 0
22 80 1 0
23 81 1 6
24 82 1 0
24 83 1 0
24 84 1 0
26 85 1 6
28 86 1 6
29 87 1 0
29 88 1 0
30 89 1 0
31 90 1 6
32 91 1 0
33 92 1 1
34 93 1 0
35 94 1 1
36 95 1 0
40 96 1 6
41 97 1 0
41 98 1 0
41 99 1 0
42100 1 6
43101 1 0
44102 1 6
45103 1 0
46104 1 1
47105 1 0
M END
PDB for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)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 9.941 1.483 2.454 0.00 0.00 C+0 HETATM 2 C UNK 0 10.331 1.285 1.009 0.00 0.00 C+0 HETATM 3 O UNK 0 9.278 0.843 0.248 0.00 0.00 O+0 HETATM 4 C UNK 0 9.312 -0.489 -0.087 0.00 0.00 C+0 HETATM 5 O UNK 0 8.211 -0.767 -0.939 0.00 0.00 O+0 HETATM 6 C UNK 0 7.264 -1.762 -0.608 0.00 0.00 C+0 HETATM 7 O UNK 0 7.500 -2.342 0.476 0.00 0.00 O+0 HETATM 8 C UNK 0 6.126 -2.066 -1.468 0.00 0.00 C+0 HETATM 9 C UNK 0 5.154 -0.870 -1.619 0.00 0.00 C+0 HETATM 10 C UNK 0 5.147 -0.053 -0.399 0.00 0.00 C+0 HETATM 11 C UNK 0 4.390 1.177 -0.236 0.00 0.00 C+0 HETATM 12 C UNK 0 2.946 1.339 -0.321 0.00 0.00 C+0 HETATM 13 C UNK 0 2.204 1.142 -1.571 0.00 0.00 C+0 HETATM 14 C UNK 0 0.691 1.419 -1.405 0.00 0.00 C+0 HETATM 15 C UNK 0 0.049 0.502 -0.409 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.425 0.794 -0.340 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.670 2.192 0.093 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.152 2.512 0.204 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.876 2.341 -1.086 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.335 2.681 -0.872 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.993 1.801 0.160 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.963 0.345 -0.193 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.657 -0.413 0.926 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.881 -0.132 2.209 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.976 -0.035 1.005 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.853 -1.093 0.753 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.582 -0.755 -0.370 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.744 -1.489 -0.531 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.396 -0.977 -1.816 0.00 0.00 C+0 HETATM 30 O UNK 0 -12.574 -1.631 -2.095 0.00 0.00 O+0 HETATM 31 C UNK 0 -11.726 -1.274 0.589 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.196 -2.472 1.123 0.00 0.00 O+0 HETATM 33 C UNK 0 -11.025 -0.521 1.698 0.00 0.00 C+0 HETATM 34 O UNK 0 -10.679 0.760 1.266 0.00 0.00 O+0 HETATM 35 C UNK 0 -9.723 -1.260 1.986 0.00 0.00 C+0 HETATM 36 O UNK 0 -10.049 -2.611 2.149 0.00 0.00 O+0 HETATM 37 O UNK 0 3.927 -1.538 -1.910 0.00 0.00 O+0 HETATM 38 C UNK 0 3.846 -2.585 -1.005 0.00 0.00 C+0 HETATM 39 O UNK 0 2.931 -3.023 -0.298 0.00 0.00 O+0 HETATM 40 C UNK 0 5.235 -3.173 -1.030 0.00 0.00 C+0 HETATM 41 C UNK 0 5.497 -3.716 0.353 0.00 0.00 C+0 HETATM 42 C UNK 0 10.556 -0.842 -0.917 0.00 0.00 C+0 HETATM 43 O UNK 0 10.861 -2.201 -0.756 0.00 0.00 O+0 HETATM 44 C UNK 0 11.711 0.046 -0.564 0.00 0.00 C+0 HETATM 45 O UNK 0 12.904 -0.639 -0.787 0.00 0.00 O+0 HETATM 46 C UNK 0 11.567 0.430 0.904 0.00 0.00 C+0 HETATM 47 O UNK 0 12.719 1.109 1.253 0.00 0.00 O+0 HETATM 48 H UNK 0 9.404 0.602 2.823 0.00 0.00 H+0 HETATM 49 H UNK 0 10.902 1.627 3.017 0.00 0.00 H+0 HETATM 50 H UNK 0 9.310 2.402 2.503 0.00 0.00 H+0 HETATM 51 H UNK 0 10.619 2.298 0.603 0.00 0.00 H+0 HETATM 52 H UNK 0 9.262 -1.157 0.813 0.00 0.00 H+0 HETATM 53 H UNK 0 6.493 -2.328 -2.491 0.00 0.00 H+0 HETATM 54 H UNK 0 5.527 -0.294 -2.478 0.00 0.00 H+0 HETATM 55 H UNK 0 6.242 0.202 -0.148 0.00 0.00 H+0 HETATM 56 H UNK 0 4.893 -0.716 0.509 0.00 0.00 H+0 HETATM 57 H UNK 0 4.718 1.614 0.800 0.00 0.00 H+0 HETATM 58 H UNK 0 4.851 2.014 -0.897 0.00 0.00 H+0 HETATM 59 H UNK 0 2.423 0.789 0.552 0.00 0.00 H+0 HETATM 60 H UNK 0 2.726 2.426 -0.002 0.00 0.00 H+0 HETATM 61 H UNK 0 2.499 1.933 -2.334 0.00 0.00 H+0 HETATM 62 H UNK 0 2.218 0.146 -2.018 0.00 0.00 H+0 HETATM 63 H UNK 0 0.245 1.204 -2.393 0.00 0.00 H+0 HETATM 64 H UNK 0 0.561 2.481 -1.079 0.00 0.00 H+0 HETATM 65 H UNK 0 0.171 -0.572 -0.688 0.00 0.00 H+0 HETATM 66 H UNK 0 0.493 0.566 0.620 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.834 0.555 -1.345 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.866 0.052 0.378 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.192 2.346 1.080 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.263 2.966 -0.589 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.546 1.837 0.990 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.300 3.548 0.559 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.499 3.089 -1.824 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.851 1.308 -1.482 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.410 3.726 -0.477 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.840 2.660 -1.841 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.059 2.105 0.208 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.573 1.960 1.153 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.923 -0.062 -0.240 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.537 0.136 -1.113 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.534 -1.494 0.674 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.296 0.779 2.658 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.947 -1.016 2.872 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.795 -0.036 1.948 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.253 -1.992 0.547 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.467 -2.559 -0.633 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.687 -1.036 -2.676 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.621 0.102 -1.691 0.00 0.00 H+0 HETATM 89 H UNK 0 -12.503 -2.352 -2.754 0.00 0.00 H+0 HETATM 90 H UNK 0 -12.639 -0.725 0.242 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.304 -3.176 0.465 0.00 0.00 H+0 HETATM 92 H UNK 0 -11.692 -0.512 2.564 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.981 1.163 1.837 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.264 -0.831 2.883 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.666 -2.676 2.894 0.00 0.00 H+0 HETATM 96 H UNK 0 5.203 -4.014 -1.780 0.00 0.00 H+0 HETATM 97 H UNK 0 4.643 -4.442 0.535 0.00 0.00 H+0 HETATM 98 H UNK 0 5.381 -2.957 1.125 0.00 0.00 H+0 HETATM 99 H UNK 0 6.406 -4.348 0.424 0.00 0.00 H+0 HETATM 100 H UNK 0 10.344 -0.703 -1.997 0.00 0.00 H+0 HETATM 101 H UNK 0 10.380 -2.538 0.054 0.00 0.00 H+0 HETATM 102 H UNK 0 11.666 0.987 -1.161 0.00 0.00 H+0 HETATM 103 H UNK 0 13.008 -0.801 -1.745 0.00 0.00 H+0 HETATM 104 H UNK 0 11.447 -0.537 1.457 0.00 0.00 H+0 HETATM 105 H UNK 0 13.483 0.591 0.861 0.00 0.00 H+0 CONECT 1 2 48 49 50 CONECT 2 1 3 46 51 CONECT 3 2 4 CONECT 4 3 5 42 52 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 40 53 CONECT 9 8 10 37 54 CONECT 10 9 11 55 56 CONECT 11 10 12 57 58 CONECT 12 11 13 59 60 CONECT 13 12 14 61 62 CONECT 14 13 15 63 64 CONECT 15 14 16 65 66 CONECT 16 15 17 67 68 CONECT 17 16 18 69 70 CONECT 18 17 19 71 72 CONECT 19 18 20 73 74 CONECT 20 19 21 75 76 CONECT 21 20 22 77 78 CONECT 22 21 23 79 80 CONECT 23 22 24 25 81 CONECT 24 23 82 83 84 CONECT 25 23 26 CONECT 26 25 27 35 85 CONECT 27 26 28 CONECT 28 27 29 31 86 CONECT 29 28 30 87 88 CONECT 30 29 89 CONECT 31 28 32 33 90 CONECT 32 31 91 CONECT 33 31 34 35 92 CONECT 34 33 93 CONECT 35 33 36 26 94 CONECT 36 35 95 CONECT 37 9 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 8 96 CONECT 41 40 97 98 99 CONECT 42 4 43 44 100 CONECT 43 42 101 CONECT 44 42 45 46 102 CONECT 45 44 103 CONECT 46 44 47 2 104 CONECT 47 46 105 CONECT 48 1 CONECT 49 1 CONECT 50 1 CONECT 51 2 CONECT 52 4 CONECT 53 8 CONECT 54 9 CONECT 55 10 CONECT 56 10 CONECT 57 11 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 14 CONECT 65 15 CONECT 66 15 CONECT 67 16 CONECT 68 16 CONECT 69 17 CONECT 70 17 CONECT 71 18 CONECT 72 18 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 24 CONECT 83 24 CONECT 84 24 CONECT 85 26 CONECT 86 28 CONECT 87 29 CONECT 88 29 CONECT 89 30 CONECT 90 31 CONECT 91 32 CONECT 92 33 CONECT 93 34 CONECT 94 35 CONECT 95 36 CONECT 96 40 CONECT 97 41 CONECT 98 41 CONECT 99 41 CONECT 100 42 CONECT 101 43 CONECT 102 44 CONECT 103 45 CONECT 104 46 CONECT 105 47 MASTER 0 0 0 0 0 0 0 0 105 0 214 0 END 3D PDB for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)SMILES for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C([H])([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@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])C(=O)O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)InChI=1S/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1 Structure for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside)3D Structure for NP0003833 (18-O-b-d-Glucopyranosyl-18R-hydroxydihydroalloprotolichesterinate21-O-a-l-rhamnopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C33H58O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 678.8130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 678.38266 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (2S,3S,4R)-4-methyl-5-oxo-2-[(14R)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@@H]1C(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H58O14/c1-18(43-32-29(40)27(38)25(36)22(17-34)46-32)15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(41)45-21)31(42)47-33-28(39)26(37)24(35)20(3)44-33/h18-29,32-40H,4-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,32-,33+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNKGXUZPTUSIQT-JETRDBANSA-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 | NPA002083 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439600 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583677 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
