Showing NP-Card for Crocin 2 (NP0049310)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:10:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:10:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Crocin 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Crocin 2 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Crocin 2 is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049310 (Crocin 2)
Mrv1652305221920372D
67 69 0 0 0 0 999 V2000
-5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
18 1 1 0 0 0 0
18 9 2 0 0 0 0
18 11 1 0 0 0 0
19 2 1 0 0 0 0
19 10 2 0 0 0 0
19 12 1 0 0 0 0
20 3 1 0 0 0 0
20 13 2 0 0 0 0
21 4 1 0 0 0 0
21 14 2 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 20 1 0 0 0 0
35 21 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 33 1 0 0 0 0
39 15 1 0 0 0 0
40 16 1 0 0 0 0
41 25 1 0 0 0 0
42 26 1 0 0 0 0
43 27 1 0 0 0 0
44 28 1 0 0 0 0
45 29 1 0 0 0 0
46 30 1 0 0 0 0
47 31 1 0 0 0 0
48 32 1 0 0 0 0
49 33 1 0 0 0 0
50 34 2 0 0 0 0
51 35 2 0 0 0 0
52 17 1 0 0 0 0
52 36 1 0 0 0 0
53 22 1 0 0 0 0
53 36 1 0 0 0 0
54 23 1 0 0 0 0
54 37 1 0 0 0 0
55 24 1 0 0 0 0
55 38 1 0 0 0 0
56 34 1 0 0 0 0
56 37 1 0 0 0 0
57 35 1 0 0 0 0
57 38 1 0 0 0 0
58 5 1 0 0 0 0
59 6 1 0 0 0 0
60 7 1 0 0 0 0
61 8 1 0 0 0 0
62 9 1 0 0 0 0
63 10 1 0 0 0 0
64 11 1 0 0 0 0
65 12 1 0 0 0 0
66 13 1 0 0 0 0
67 14 1 0 0 0 0
M END
3D SDF for NP0049310 (Crocin 2)
Mrv1652305221920372D
67 69 0 0 0 0 999 V2000
-5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
18 1 1 0 0 0 0
18 9 2 0 0 0 0
18 11 1 0 0 0 0
19 2 1 0 0 0 0
19 10 2 0 0 0 0
19 12 1 0 0 0 0
20 3 1 0 0 0 0
20 13 2 0 0 0 0
21 4 1 0 0 0 0
21 14 2 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 20 1 0 0 0 0
35 21 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 33 1 0 0 0 0
39 15 1 0 0 0 0
40 16 1 0 0 0 0
41 25 1 0 0 0 0
42 26 1 0 0 0 0
43 27 1 0 0 0 0
44 28 1 0 0 0 0
45 29 1 0 0 0 0
46 30 1 0 0 0 0
47 31 1 0 0 0 0
48 32 1 0 0 0 0
49 33 1 0 0 0 0
50 34 2 0 0 0 0
51 35 2 0 0 0 0
52 17 1 0 0 0 0
52 36 1 0 0 0 0
53 22 1 0 0 0 0
53 36 1 0 0 0 0
54 23 1 0 0 0 0
54 37 1 0 0 0 0
55 24 1 0 0 0 0
55 38 1 0 0 0 0
56 34 1 0 0 0 0
56 37 1 0 0 0 0
57 35 1 0 0 0 0
57 38 1 0 0 0 0
58 5 1 0 0 0 0
59 6 1 0 0 0 0
60 7 1 0 0 0 0
61 8 1 0 0 0 0
62 9 1 0 0 0 0
63 10 1 0 0 0 0
64 11 1 0 0 0 0
65 12 1 0 0 0 0
66 13 1 0 0 0 0
67 14 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049310
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)C([H])=C([H])C(\[H])=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)/C(/[H])=C(/C)C([H])=C([H])C(\[H])=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9-,19-10+,20-13+,21-14-
> <INCHI_KEY>
CZSBHMFVVLYIQQ-UTHWXFQWSA-N
> <FORMULA>
C38H54O19
> <MOLECULAR_WEIGHT>
814.824
> <EXACT_MASS>
814.325929546
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
85.3056091130749
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
> <ALOGPS_LOGP>
0.75
> <JCHEM_LOGP>
-1.4401019349999997
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.19165258627106
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74605090981471
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183
> <JCHEM_POLAR_SURFACE_AREA>
312.05000000000007
> <JCHEM_REFRACTIVITY>
201.07250000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049310 (Crocin 2)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 -9.336 -19.250 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.668 -16.170 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.000 -16.940 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.002 -16.940 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.668 -19.250 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.334 -30.030 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.002 -18.480 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.335 -23.100 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.334 -28.490 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.000 -27.720 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.000 -26.180 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.334 -25.410 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.001 -23.870 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -0.000 -30.800 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 1.334 -25.410 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -1.334 -23.870 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -2.667 -13.860 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -2.667 -23.100 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -1.334 -14.630 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -2.667 -27.720 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -4.001 -25.410 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -0.000 -12.320 0.000 0.00 0.00 O+0 HETATM 58 H UNK 0 -6.668 -14.630 0.000 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.335 -18.480 0.000 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.002 -21.560 0.000 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.000 -18.480 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 -9.336 -16.170 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.001 -14.630 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.668 -17.710 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.667 -15.400 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.001 -20.790 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 2.667 -16.940 0.000 0.00 0.00 H+0 CONECT 1 18 CONECT 2 19 CONECT 3 20 CONECT 4 21 CONECT 5 6 9 58 CONECT 6 5 10 59 CONECT 7 11 13 60 CONECT 8 12 14 61 CONECT 9 5 18 62 CONECT 10 6 19 63 CONECT 11 7 18 64 CONECT 12 8 19 65 CONECT 13 7 20 66 CONECT 14 8 21 67 CONECT 15 22 39 CONECT 16 23 40 CONECT 17 24 52 CONECT 18 1 9 11 CONECT 19 2 10 12 CONECT 20 3 13 34 CONECT 21 4 14 35 CONECT 22 15 25 53 CONECT 23 16 26 54 CONECT 24 17 27 55 CONECT 25 22 28 41 CONECT 26 23 29 42 CONECT 27 24 30 43 CONECT 28 25 31 44 CONECT 29 26 32 45 CONECT 30 27 33 46 CONECT 31 28 36 47 CONECT 32 29 37 48 CONECT 33 30 38 49 CONECT 34 20 50 56 CONECT 35 21 51 57 CONECT 36 31 52 53 CONECT 37 32 54 56 CONECT 38 33 55 57 CONECT 39 15 CONECT 40 16 CONECT 41 25 CONECT 42 26 CONECT 43 27 CONECT 44 28 CONECT 45 29 CONECT 46 30 CONECT 47 31 CONECT 48 32 CONECT 49 33 CONECT 50 34 CONECT 51 35 CONECT 52 17 36 CONECT 53 22 36 CONECT 54 23 37 CONECT 55 24 38 CONECT 56 34 37 CONECT 57 35 38 CONECT 58 5 CONECT 59 6 CONECT 60 7 CONECT 61 8 CONECT 62 9 CONECT 63 10 CONECT 64 11 CONECT 65 12 CONECT 66 13 CONECT 67 14 MASTER 0 0 0 0 0 0 0 0 67 0 138 0 END SMILES for NP0049310 (Crocin 2)[H]/C(=C(/[H])\C(\[H])=C(/C)C([H])=C([H])C(\[H])=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)/C(/[H])=C(/C)C([H])=C([H])C(\[H])=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O INCHI for NP0049310 (Crocin 2)InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9-,19-10+,20-13+,21-14- 3D Structure for NP0049310 (Crocin 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C38H54O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 814.8240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 814.32593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 55750-84-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]/C(=C(/[H])\C(\[H])=C(/C)C([H])=C([H])C(\[H])=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)/C(/[H])=C(/C)C([H])=C([H])C(\[H])=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9-,19-10+,20-13+,21-14- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CZSBHMFVVLYIQQ-UTHWXFQWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 diterpenoids. These are terpene compounds formed by four isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB018634 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
