Showing NP-Card for Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside (NP0353608)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-24 04:52:24 UTC | |||||||||||||||
| Updated at | 2026-02-24 08:01:31 UTC | |||||||||||||||
| NP-MRD ID | NP0353608 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/8147 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside | |||||||||||||||
| Description | Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside was first documented in 2021 (PMID: 34463498). | |||||||||||||||
| Structure |  MOL for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)
Mrv2104 03252302042D
55 59 0 0 1 0 999 V2000
1.7165 -6.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -7.7096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0020 -8.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -8.9471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2876 -9.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1414 -9.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8558 -8.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -7.7096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1414 -6.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -8.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2876 -7.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -6.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -6.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -6.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 -9.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 -10.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -10.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -11.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -11.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 -12.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 -13.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4426 -13.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 -13.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 -13.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -12.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -8.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 -8.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -9.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 -9.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 -10.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -11.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 -11.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0541 -11.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4913 -11.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 -10.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5411 -9.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3656 -9.8195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7530 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5775 -10.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9648 -11.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 -11.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0146 -9.8771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8391 -9.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6273 -9.1486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0645 -8.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -9.1198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4155 -8.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -9.3596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7165 -10.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1455 -9.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -8.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1455 -7.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
4 3 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
12 10 1 0 0 0 0
12 6 1 0 0 0 0
12 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
8 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
8 28 1 6 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
44 41 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 39 1 0 0 0 0
48 49 1 1 0 0 0
50 4 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 2 1 0 0 0 0
54 55 1 6 0 0 0
M END
3D MOL for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)3D SDF for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)
Mrv2104 03252302042D
55 59 0 0 1 0 999 V2000
1.7165 -6.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -7.7096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0020 -8.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -8.9471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2876 -9.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1414 -9.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8558 -8.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 -7.7096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1414 -6.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -8.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2876 -7.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -6.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -6.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 -6.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 -9.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 -10.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -10.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -11.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -11.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 -12.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0054 -13.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4426 -13.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 -13.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 -13.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2173 -12.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 -8.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1175 -8.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -9.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 -9.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 -10.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8423 -11.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 -11.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0541 -11.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4913 -11.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 -10.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5411 -9.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3656 -9.8195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7530 -10.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5775 -10.5767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9648 -11.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 -11.3339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0146 -9.8771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8391 -9.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6273 -9.1486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0645 -8.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -9.1198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4155 -8.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -9.3596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7165 -10.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -8.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1455 -9.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -8.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1455 -7.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
4 3 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
8 7 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
12 10 1 0 0 0 0
12 6 1 0 0 0 0
12 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
8 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
22 27 1 0 0 0 0
8 28 1 6 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
41 40 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
44 41 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 39 1 0 0 0 0
48 49 1 1 0 0 0
50 4 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 53 1 1 0 0 0
52 54 1 0 0 0 0
54 2 1 0 0 0 0
54 55 1 6 0 0 0
M END
> <DATABASE_ID>
NP0353608
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2C[C@](C[C@@H](O)[C@H]2OC(C)=O)(OC(=O)\C=C\C2=CC=CC=C2)C(=O)OCC2=CC=CC=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C37H46O18/c1-18-27(42)29(44)31(46)34(50-18)53-24-15-37(14-22(40)33(24)51-19(2)39,55-26(41)13-12-20-8-4-3-5-9-20)36(48)49-17-21-10-6-7-11-23(21)52-35-32(47)30(45)28(43)25(16-38)54-35/h3-13,18,22,24-25,27-35,38,40,42-47H,14-17H2,1-2H3/b13-12+/t18-,22+,24+,25+,27-,28+,29+,30-,31+,32+,33+,34-,35+,37-/m0/s1
> <INCHI_KEY>
LSMOHBHRDCQILL-DBSBTYSHSA-N
> <FORMULA>
C37H46O18
> <MOLECULAR_WEIGHT>
778.757
> <EXACT_MASS>
778.268414641
$$$$
3D-SDF for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)PDB for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)HEADER PROTEIN 25-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-23 0 HETATM 1 C UNK 0 3.204 -12.851 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.204 -14.391 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 1.870 -15.161 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 1.870 -16.701 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 0.537 -17.471 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.797 -16.701 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.131 -17.471 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.464 -16.701 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.464 -15.161 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.131 -14.391 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.131 -12.851 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.797 -15.161 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 0.537 -14.391 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 0.537 -12.851 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.797 -12.081 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 1.870 -12.081 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -4.280 -18.007 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.557 -19.367 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.018 -19.421 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.373 -20.673 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.650 -22.033 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.466 -23.339 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.743 -24.698 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.560 -26.004 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.099 -25.951 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.822 -24.591 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.006 -23.285 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.003 -16.755 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.819 -15.449 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -5.726 -18.115 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.265 -18.168 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.988 -19.528 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.172 -20.834 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.895 -22.194 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.434 -22.248 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -10.250 -20.942 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.527 -19.582 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -10.343 -18.276 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -11.883 -18.330 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -12.606 -19.689 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -14.145 -19.743 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -14.868 -21.103 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -16.407 -21.157 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -14.961 -18.437 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -16.500 -18.491 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -14.238 -17.077 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -15.054 -15.771 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -12.699 -17.024 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -11.976 -15.664 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 3.204 -17.471 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 3.204 -19.011 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 4.538 -16.701 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 5.872 -17.471 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 4.538 -15.161 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 5.872 -14.391 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 54 CONECT 3 2 4 CONECT 4 3 5 50 CONECT 5 4 6 CONECT 6 5 7 12 CONECT 7 6 8 CONECT 8 7 9 17 28 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 6 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 8 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 22 CONECT 28 8 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 32 38 CONECT 38 37 39 CONECT 39 38 40 48 CONECT 40 39 41 CONECT 41 40 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 39 49 CONECT 49 48 CONECT 50 4 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 2 55 CONECT 55 54 MASTER 0 0 0 0 0 0 0 0 55 0 118 0 END 3D PDB for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)SMILES for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)C[C@@H]1O[C@@H](O[C@@H]2C[C@](C[C@@H](O)[C@H]2OC(C)=O)(OC(=O)\C=C\C2=CC=CC=C2)C(=O)OCC2=CC=CC=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O INCHI for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)InChI=1S/C37H46O18/c1-18-27(42)29(44)31(46)34(50-18)53-24-15-37(14-22(40)33(24)51-19(2)39,55-26(41)13-12-20-8-4-3-5-9-20)36(48)49-17-21-10-6-7-11-23(21)52-35-32(47)30(45)28(43)25(16-38)54-35/h3-13,18,22,24-25,27-35,38,40,42-47H,14-17H2,1-2H3/b13-12+/t18-,22+,24+,25+,27-,28+,29+,30-,31+,32+,33+,34-,35+,37-/m0/s1 Structure for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside)
3D Structure for NP0353608 (Salicinoyl quinate 1-O-trans-cinnamoyl-4-O-acetyl-5-O-α-l-rhamnopyranoside) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C37H46O18 | |||||||||||||||
| Average Mass | 778.7570 Da | |||||||||||||||
| Monoisotopic Mass | 778.26841 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2C[C@](C[C@@H](O)[C@H]2OC(C)=O)(OC(=O)\C=C\C2=CC=CC=C2)C(=O)OCC2=CC=CC=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O | |||||||||||||||
| InChI Identifier | InChI=1S/C37H46O18/c1-18-27(42)29(44)31(46)34(50-18)53-24-15-37(14-22(40)33(24)51-19(2)39,55-26(41)13-12-20-8-4-3-5-9-20)36(48)49-17-21-10-6-7-11-23(21)52-35-32(47)30(45)28(43)25(16-38)54-35/h3-13,18,22,24-25,27-35,38,40,42-47H,14-17H2,1-2H3/b13-12+/t18-,22+,24+,25+,27-,28+,29+,30-,31+,32+,33+,34-,35+,37-/m0/s1 | |||||||||||||||
| InChI Key | LSMOHBHRDCQILL-DBSBTYSHSA-N | |||||||||||||||
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| Classification | Not classified | |||||||||||||||
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| State | Not Available | |||||||||||||||
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| External Links | Not Available | |||||||||||||||
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