Showing NP-Card for Inornatoside C (NP0351124)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-06-05 15:52:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-09-23 22:35:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351124 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4113 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Inornatoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Inornatoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351124 (Inornatoside C)
Mrv2104 03182318152D
61 67 0 0 1 0 999 V2000
5.7901 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6371 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9744 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 0.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8001 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9812 1.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4847 1.9228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6658 1.8222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3436 1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 2.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 3.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6327 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 3.2404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9950 3.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 2.4810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3504 2.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1155 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4378 1.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9412 2.2246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2635 2.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 3.6429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 3.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 4.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5927 5.0612 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
8.4258 4.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1224 2.1240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6258 2.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0213 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -1.0144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5110 -1.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 0.1020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8870 0.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 -0.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5579 -1.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9828 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 -0.9261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5013 -1.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 -0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1620 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 2.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 0.6640 0.0000 O 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
4 2 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 1 0 0 0
7 6 1 0 0 0 0
7 8 1 6 0 0 0
9 8 1 1 0 0 0
10 9 1 0 0 0 0
10 11 1 6 0 0 0
9 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
15 13 1 0 0 0 0
15 16 1 6 0 0 0
17 15 1 0 0 0 0
10 17 1 0 0 0 0
17 18 1 1 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 2 0 0 0 0
28 21 1 0 0 0 0
7 28 1 0 0 0 0
28 29 1 1 0 0 0
4 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 2 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
32 39 1 0 0 0 0
39 40 2 0 0 0 0
41 40 1 0 0 0 0
41 42 1 1 0 0 0
43 41 1 0 0 0 0
43 44 1 0 0 0 0
44 38 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
50 58 1 1 0 0 0
50 59 1 0 0 0 0
59 60 1 0 0 0 0
43 60 1 6 0 0 0
60 61 2 0 0 0 0
M END
3D SDF for NP0351124 (Inornatoside C)
Mrv2104 03182318152D
61 67 0 0 1 0 999 V2000
5.7901 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6371 -1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9744 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 0.7057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8001 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9812 1.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4847 1.9228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6658 1.8222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3436 1.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8070 2.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 3.3411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6327 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 3.2404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9950 3.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 2.4810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3504 2.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1155 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4378 1.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9412 2.2246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2635 2.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7669 3.6429 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1081 3.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 4.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5927 5.0612 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0
8.4258 4.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1224 2.1240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6258 2.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6590 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -0.3556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0213 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -1.0144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5110 -1.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6921 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3836 0.1020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8870 0.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 -0.6574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5579 -1.3162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9828 -2.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 -0.9261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5013 -1.1947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7847 -0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1620 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6180 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 2.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2735 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 0.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0468 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7057 0.6640 0.0000 O 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
4 2 1 0 0 0 0
4 5 1 6 0 0 0
6 5 1 1 0 0 0
7 6 1 0 0 0 0
7 8 1 6 0 0 0
9 8 1 1 0 0 0
10 9 1 0 0 0 0
10 11 1 6 0 0 0
9 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
15 13 1 0 0 0 0
15 16 1 6 0 0 0
17 15 1 0 0 0 0
10 17 1 0 0 0 0
17 18 1 1 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 2 0 0 0 0
28 21 1 0 0 0 0
7 28 1 0 0 0 0
28 29 1 1 0 0 0
4 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
34 2 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
32 39 1 0 0 0 0
39 40 2 0 0 0 0
41 40 1 0 0 0 0
41 42 1 1 0 0 0
43 41 1 0 0 0 0
43 44 1 0 0 0 0
44 38 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
50 58 1 1 0 0 0
50 59 1 0 0 0 0
59 60 1 0 0 0 0
43 60 1 6 0 0 0
60 61 2 0 0 0 0
M END
> <DATABASE_ID>
NP0351124
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CCC3C(=C[C@H](O)[C@]45C(=O)O[C@@](C)(CCCC(C)(C)O)[C@@]4(O)CC[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H66O17S.Na/c1-20-27(43)29(45)30(46)32(54-20)56-31-28(44)23(58-59(50,51)52)19-53-33(31)55-26-12-15-37(6)22-18-25(42)41-34(47)57-39(8,14-9-13-35(2,3)48)40(41,49)17-16-38(41,7)21(22)10-11-24(37)36(26,4)5;/h18,20-21,23-33,42-46,48-49H,9-17,19H2,1-8H3,(H,50,51,52);/q;+1/p-1/t20-,21?,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41-;/m1./s1
> <INCHI_KEY>
FVOWMXQILAYVIL-KIOJGHPPSA-M
> <FORMULA>
C41H65NaO17S
> <MOLECULAR_WEIGHT>
885.0
> <EXACT_MASS>
884.38401609
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
93.38313298521652
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,5R,6S)-6-{[(2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl sodium sulfate
> <JCHEM_LOGP>
0.9999999999999988
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.641693524227385
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.076681286644769
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2541224830698456
> <JCHEM_POLAR_SURFACE_AREA>
257.42999999999995
> <JCHEM_REFRACTIVITY>
204.46089999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,6S)-6-{[(2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl sodium sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351124 (Inornatoside C)HEADER PROTEIN 18-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 18-MAR-23 0 HETATM 1 C UNK 0 10.808 -3.244 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.889 -1.706 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.389 -2.052 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.490 -0.288 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 13.019 -0.100 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 13.620 1.317 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.693 2.547 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 11.165 2.359 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.238 3.589 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.710 3.401 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 8.108 1.984 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 10.840 5.007 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 9.913 6.237 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.514 7.654 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.384 6.049 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 7.457 7.279 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 7.783 4.631 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 6.254 4.443 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 15.149 1.505 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 15.751 2.923 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.824 4.153 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 15.425 5.570 0.000 0.00 0.00 O+0 HETATM 23 S UNK 0 14.498 6.800 0.000 0.00 0.00 S+0 HETATM 24 O UNK 0 13.268 5.873 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 13.571 8.030 0.000 0.00 0.00 O+0 HETATM 26 Na UNK 0 14.173 9.448 0.000 0.00 0.00 Na+0 HETATM 27 O UNK 0 15.728 7.727 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 13.295 3.965 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.368 5.195 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 10.563 0.942 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.035 0.754 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.433 -0.664 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.506 0.566 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 9.360 -1.894 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 10.287 -3.123 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 8.759 -3.311 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.230 -3.499 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.303 -2.269 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.905 -0.852 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.978 0.378 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.449 0.190 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 3.522 1.420 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 3.848 -1.227 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.775 -2.457 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.568 -3.777 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.892 -3.719 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.419 -3.268 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.392 -1.729 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 0.936 -2.230 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.465 -0.499 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.302 0.511 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.154 0.010 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.316 1.020 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.022 2.532 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.729 4.044 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.510 2.238 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.534 2.826 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.339 -1.549 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 2.348 0.763 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 3.821 0.313 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 5.051 1.240 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 34 CONECT 3 2 CONECT 4 2 5 30 CONECT 5 4 6 CONECT 6 5 7 19 CONECT 7 6 8 28 CONECT 8 7 9 CONECT 9 8 10 12 CONECT 10 9 11 17 CONECT 11 10 CONECT 12 9 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 10 18 CONECT 18 17 CONECT 19 6 20 CONECT 20 19 21 CONECT 21 20 22 28 CONECT 22 21 23 CONECT 23 22 24 25 27 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 CONECT 27 23 CONECT 28 21 7 29 CONECT 29 28 CONECT 30 4 31 CONECT 31 30 32 CONECT 32 31 33 34 39 CONECT 33 32 CONECT 34 32 2 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 CONECT 38 37 39 44 CONECT 39 38 32 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 60 CONECT 44 43 38 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 43 49 50 CONECT 49 48 CONECT 50 48 51 58 59 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 57 CONECT 55 54 CONECT 56 54 CONECT 57 54 CONECT 58 50 CONECT 59 50 60 CONECT 60 59 43 61 CONECT 61 60 MASTER 0 0 0 0 0 0 0 0 61 0 134 0 END SMILES for NP0351124 (Inornatoside C)[H][C@@]12CCC3C(=C[C@H](O)[C@]45C(=O)O[C@@](C)(CCCC(C)(C)O)[C@@]4(O)CC[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C INCHI for NP0351124 (Inornatoside C)InChI=1S/C41H66O17S.Na/c1-20-27(43)29(45)30(46)32(54-20)56-31-28(44)23(58-59(50,51)52)19-53-33(31)55-26-12-15-37(6)22-18-25(42)41-34(47)57-39(8,14-9-13-35(2,3)48)40(41,49)17-16-38(41,7)21(22)10-11-24(37)36(26,4)5;/h18,20-21,23-33,42-46,48-49H,9-17,19H2,1-8H3,(H,50,51,52);/q;+1/p-1/t20-,21?,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41-;/m1./s1 3D Structure for NP0351124 (Inornatoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H65NaO17S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 885.0000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 884.38402 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4R,5R,6S)-6-{[(2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl sodium sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4R,5R,6S)-6-{[(2S,5R,6S,9S,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl sodium sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CCC3C(=C[C@H](O)[C@]45C(=O)O[C@@](C)(CCCC(C)(C)O)[C@@]4(O)CC[C@@]35C)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@@H](OS(=O)(=O)O[Na])[C@H](O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C2(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H66O17S.Na/c1-20-27(43)29(45)30(46)32(54-20)56-31-28(44)23(58-59(50,51)52)19-53-33(31)55-26-12-15-37(6)22-18-25(42)41-34(47)57-39(8,14-9-13-35(2,3)48)40(41,49)17-16-38(41,7)21(22)10-11-24(37)36(26,4)5;/h18,20-21,23-33,42-46,48-49H,9-17,19H2,1-8H3,(H,50,51,52);/q;+1/p-1/t20-,21?,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41-;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FVOWMXQILAYVIL-KIOJGHPPSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
