Showing NP-Card for Sanguiin H2 (NP0049360)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:11:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:11:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sanguiin H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sanguiin H2 is found in Rosa henryi and Rubus lambertianus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049360 (Sanguiin H2)
Mrv1652305221920392D
84 92 0 0 1 0 999 V2000
5.6468 -9.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 -8.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3476 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4347 -9.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5865 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -6.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -5.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -9.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0039 -4.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -3.9321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5663 -6.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -5.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4817 -5.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9511 -6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 -8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8991 -5.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -7.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 -5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -5.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 -6.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3748 -7.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 -7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6884 -4.6878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9811 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -4.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3796 -4.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0405 -10.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2323 -3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3681 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 -3.3586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9354 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2531 -9.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7650 -4.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 -8.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 0.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6174 -7.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -8.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -5.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5553 -6.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 -7.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -6.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0332 -6.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3448 -6.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9805 -8.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4047 -8.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 -9.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 -10.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3729 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8474 -3.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 -4.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -5.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -6.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5315 -3.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1932 -7.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 -3.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 -5.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -5.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -4.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6512 -4.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -4.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -5.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 -4.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 2 0 0 0 0
9 4 1 0 0 0 0
10 2 2 0 0 0 0
10 3 1 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
13 7 2 0 0 0 0
14 2 1 0 0 0 0
15 3 2 0 0 0 0
16 1 1 0 0 0 0
17 5 1 0 0 0 0
18 6 1 0 0 0 0
19 7 1 0 0 0 0
20 4 2 0 0 0 0
21 8 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
23 22 1 0 0 0 0
24 11 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 14 2 0 0 0 0
27 15 1 0 0 0 0
28 16 2 0 0 0 0
28 20 1 0 0 0 0
29 18 2 0 0 0 0
30 19 2 0 0 0 0
31 17 2 0 0 0 0
32 22 2 0 0 0 0
32 29 1 0 0 0 0
33 23 2 0 0 0 0
33 30 1 0 0 0 0
34 24 2 0 0 0 0
34 31 1 0 0 0 0
35 25 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 21 1 0 0 0 0
39 26 1 0 0 0 0
39 37 2 0 0 0 0
40 38 1 0 0 0 0
41 40 1 0 0 0 0
42 9 1 0 0 0 0
43 10 1 0 0 0 0
44 11 1 0 0 0 0
45 12 1 0 0 0 0
46 13 1 0 0 0 0
47 26 1 0 0 0 0
48 41 1 0 0 0 0
49 14 1 0 0 0 0
50 15 1 0 0 0 0
51 16 1 0 0 0 0
52 17 1 0 0 0 0
53 18 1 0 0 0 0
54 19 1 0 0 0 0
55 27 1 0 0 0 0
56 28 1 0 0 0 0
57 29 1 0 0 0 0
58 30 1 0 0 0 0
59 31 1 0 0 0 0
60 32 1 0 0 0 0
61 33 1 0 0 0 0
62 34 1 0 0 0 0
63 35 1 0 0 0 0
64 36 1 0 0 0 0
65 37 1 0 0 0 0
66 42 2 0 0 0 0
67 42 1 0 0 0 0
68 43 2 0 0 0 0
69 44 2 0 0 0 0
70 45 2 0 0 0 0
71 46 2 0 0 0 0
72 47 2 0 0 0 0
73 8 1 0 0 0 0
73 44 1 0 0 0 0
74 20 1 0 0 0 0
74 39 1 0 0 0 0
75 21 1 0 0 0 0
75 48 1 0 0 0 0
76 38 1 0 0 0 0
76 47 1 0 0 0 0
77 40 1 0 0 0 0
77 45 1 0 0 0 0
78 41 1 0 0 0 0
78 46 1 0 0 0 0
79 43 1 0 0 0 0
48 79 1 1 0 0 0
21 80 1 1 0 0 0
38 81 1 6 0 0 0
40 82 1 1 0 0 0
41 83 1 6 0 0 0
48 84 1 6 0 0 0
M END
3D SDF for NP0049360 (Sanguiin H2)
Mrv1652305221920392D
84 92 0 0 1 0 999 V2000
5.6468 -9.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6168 -8.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3476 -4.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -7.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 -4.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4347 -9.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5865 -4.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3862 -6.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 -5.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -9.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0039 -4.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -7.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -3.9321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5663 -6.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -5.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4817 -5.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9511 -6.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2231 -8.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 -5.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8991 -5.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -7.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 -5.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1380 -5.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5569 -6.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3748 -7.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 -7.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6884 -4.6878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9811 -7.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -4.7788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3796 -4.1143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0405 -10.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -1.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2323 -3.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3681 -6.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 -3.3586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9354 -0.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2531 -9.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7650 -4.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 -8.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 -3.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 0.7199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6174 -7.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -8.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0513 -5.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5553 -6.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 -7.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -6.6543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0332 -6.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3448 -6.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9805 -8.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4047 -8.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8284 -9.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 -10.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3729 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8474 -3.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2285 -4.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -5.6255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -6.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5315 -3.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1932 -7.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5307 -3.2676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8183 -5.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 -5.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -4.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -2.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6512 -4.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -4.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -5.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 -4.8699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 -3.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 2 0 0 0 0
9 4 1 0 0 0 0
10 2 2 0 0 0 0
10 3 1 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
13 7 2 0 0 0 0
14 2 1 0 0 0 0
15 3 2 0 0 0 0
16 1 1 0 0 0 0
17 5 1 0 0 0 0
18 6 1 0 0 0 0
19 7 1 0 0 0 0
20 4 2 0 0 0 0
21 8 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
23 22 1 0 0 0 0
24 11 1 0 0 0 0
25 24 1 0 0 0 0
26 25 2 0 0 0 0
27 14 2 0 0 0 0
27 15 1 0 0 0 0
28 16 2 0 0 0 0
28 20 1 0 0 0 0
29 18 2 0 0 0 0
30 19 2 0 0 0 0
31 17 2 0 0 0 0
32 22 2 0 0 0 0
32 29 1 0 0 0 0
33 23 2 0 0 0 0
33 30 1 0 0 0 0
34 24 2 0 0 0 0
34 31 1 0 0 0 0
35 25 1 0 0 0 0
36 35 2 0 0 0 0
37 36 1 0 0 0 0
38 21 1 0 0 0 0
39 26 1 0 0 0 0
39 37 2 0 0 0 0
40 38 1 0 0 0 0
41 40 1 0 0 0 0
42 9 1 0 0 0 0
43 10 1 0 0 0 0
44 11 1 0 0 0 0
45 12 1 0 0 0 0
46 13 1 0 0 0 0
47 26 1 0 0 0 0
48 41 1 0 0 0 0
49 14 1 0 0 0 0
50 15 1 0 0 0 0
51 16 1 0 0 0 0
52 17 1 0 0 0 0
53 18 1 0 0 0 0
54 19 1 0 0 0 0
55 27 1 0 0 0 0
56 28 1 0 0 0 0
57 29 1 0 0 0 0
58 30 1 0 0 0 0
59 31 1 0 0 0 0
60 32 1 0 0 0 0
61 33 1 0 0 0 0
62 34 1 0 0 0 0
63 35 1 0 0 0 0
64 36 1 0 0 0 0
65 37 1 0 0 0 0
66 42 2 0 0 0 0
67 42 1 0 0 0 0
68 43 2 0 0 0 0
69 44 2 0 0 0 0
70 45 2 0 0 0 0
71 46 2 0 0 0 0
72 47 2 0 0 0 0
73 8 1 0 0 0 0
73 44 1 0 0 0 0
74 20 1 0 0 0 0
74 39 1 0 0 0 0
75 21 1 0 0 0 0
75 48 1 0 0 0 0
76 38 1 0 0 0 0
76 47 1 0 0 0 0
77 40 1 0 0 0 0
77 45 1 0 0 0 0
78 41 1 0 0 0 0
78 46 1 0 0 0 0
79 43 1 0 0 0 0
48 79 1 1 0 0 0
21 80 1 1 0 0 0
38 81 1 6 0 0 0
40 82 1 1 0 0 0
41 83 1 6 0 0 0
48 84 1 6 0 0 0
M END
> <DATABASE_ID>
NP0049360
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2
> <INCHI_IDENTIFIER>
InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1
> <INCHI_KEY>
VQIUUNUVZNWSSC-PVQGVBEGSA-N
> <FORMULA>
C48H32O31
> <MOLECULAR_WEIGHT>
1104.7491
> <EXACT_MASS>
1104.092754306
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
96.91107866434689
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
> <ALOGPS_LOGP>
3.63
> <JCHEM_LOGP>
4.0891787399999995
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
6.151147771633455
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.918625890180076
> <JCHEM_PKA_STRONGEST_BASIC>
-6.17566903383855
> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000001
> <JCHEM_REFRACTIVITY>
250.36210000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.34e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049360 (Sanguiin H2)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 10.541 -18.295 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.056 -2.548 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.204 -0.967 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.351 -16.337 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.449 -8.073 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.233 -13.152 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.583 -8.190 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.519 -6.488 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.011 -17.839 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.586 -2.378 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.028 -8.667 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.321 -11.912 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.496 -9.430 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.143 -1.307 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.292 0.273 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.410 -17.250 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 18.674 -9.006 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.615 -14.563 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.053 -8.360 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.221 -15.291 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.236 -7.340 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.790 -12.081 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.878 -10.841 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.833 -10.195 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 14.842 -11.374 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.371 -11.831 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.761 0.103 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.750 -15.748 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.085 -14.733 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.435 -9.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.478 -10.534 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.172 -13.492 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.347 -11.011 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.058 -11.128 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 15.973 -12.419 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 15.633 -13.921 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 14.162 -14.378 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 10.618 -8.751 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.031 -13.333 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.088 -8.920 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.175 -7.680 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 13.142 -18.884 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.499 -3.618 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.367 -7.276 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.394 -10.032 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.557 -8.806 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.887 -11.419 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.793 -6.269 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 3.613 -1.477 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 7.910 1.684 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 7.939 -17.706 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.095 -8.412 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 7.528 -15.803 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 1.140 -7.119 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 4.849 1.344 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 8.619 -14.702 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 4.467 -16.143 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.096 -9.940 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 19.703 -11.467 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 2.642 -13.662 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 1.729 -12.421 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 16.862 -12.655 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 17.444 -11.963 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 16.764 -14.967 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 13.822 -15.880 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 14.613 -18.427 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 12.802 -20.386 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 10.029 -3.448 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 16.515 -6.250 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 6.027 -9.260 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.939 -10.501 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 11.075 -12.728 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 14.059 -6.464 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 11.561 -13.789 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 10.324 -6.099 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 10.861 -10.271 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 8.470 -10.331 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 6.645 -7.850 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 7.881 -5.029 0.000 0.00 0.00 O+0 HETATM 80 H UNK 0 12.416 -8.330 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 12.146 -8.946 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 10.000 -10.161 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 7.557 -9.090 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 7.263 -6.439 0.000 0.00 0.00 H+0 CONECT 1 9 16 CONECT 2 10 14 CONECT 3 10 15 CONECT 4 9 20 CONECT 5 11 17 CONECT 6 12 18 CONECT 7 13 19 CONECT 8 21 73 CONECT 9 1 4 42 CONECT 10 2 3 43 CONECT 11 5 24 44 CONECT 12 6 22 45 CONECT 13 7 23 46 CONECT 14 2 27 49 CONECT 15 3 27 50 CONECT 16 1 28 51 CONECT 17 5 31 52 CONECT 18 6 29 53 CONECT 19 7 30 54 CONECT 20 4 28 74 CONECT 21 8 38 75 80 CONECT 22 12 23 32 CONECT 23 13 22 33 CONECT 24 11 25 34 CONECT 25 24 26 35 CONECT 26 25 39 47 CONECT 27 14 15 55 CONECT 28 16 20 56 CONECT 29 18 32 57 CONECT 30 19 33 58 CONECT 31 17 34 59 CONECT 32 22 29 60 CONECT 33 23 30 61 CONECT 34 24 31 62 CONECT 35 25 36 63 CONECT 36 35 37 64 CONECT 37 36 39 65 CONECT 38 21 40 76 81 CONECT 39 26 37 74 CONECT 40 38 41 77 82 CONECT 41 40 48 78 83 CONECT 42 9 66 67 CONECT 43 10 68 79 CONECT 44 11 69 73 CONECT 45 12 70 77 CONECT 46 13 71 78 CONECT 47 26 72 76 CONECT 48 41 75 79 84 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 17 CONECT 53 18 CONECT 54 19 CONECT 55 27 CONECT 56 28 CONECT 57 29 CONECT 58 30 CONECT 59 31 CONECT 60 32 CONECT 61 33 CONECT 62 34 CONECT 63 35 CONECT 64 36 CONECT 65 37 CONECT 66 42 CONECT 67 42 CONECT 68 43 CONECT 69 44 CONECT 70 45 CONECT 71 46 CONECT 72 47 CONECT 73 8 44 CONECT 74 20 39 CONECT 75 21 48 CONECT 76 38 47 CONECT 77 40 45 CONECT 78 41 46 CONECT 79 43 48 CONECT 80 21 CONECT 81 38 CONECT 82 40 CONECT 83 41 CONECT 84 48 MASTER 0 0 0 0 0 0 0 0 84 0 184 0 END SMILES for NP0049360 (Sanguiin H2)[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 INCHI for NP0049360 (Sanguiin H2)InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1 3D Structure for NP0049360 (Sanguiin H2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H32O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1104.7491 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.09275 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 82200-04-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C(OC4=CC(=CC(O)=C4O)C(O)=O)=C(O)C(O)=C3O)C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)/t21-,38-,40+,41-,48-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VQIUUNUVZNWSSC-PVQGVBEGSA-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | FDB018801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 16185743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
