Showing NP-Card for Starch, food, modified: distarch glycerol (NP0333921)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:16:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333921 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Starch, food, modified: distarch glycerol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | It is used as a food additive. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333921 (Starch, food, modified: distarch glycerol)
Mrv2104 05242323482D
63 67 0 0 0 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9092 -3.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 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
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 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
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 52 1 0 0 0 0
3 53 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 16 1 0 0 0 0
7 40 1 0 0 0 0
8 12 1 0 0 0 0
8 54 1 0 0 0 0
9 12 1 0 0 0 0
9 55 1 0 0 0 0
10 17 1 0 0 0 0
10 56 1 0 0 0 0
11 18 1 0 0 0 0
11 57 1 0 0 0 0
12 41 1 0 0 0 0
13 27 1 0 0 0 0
13 59 1 0 0 0 0
14 28 1 0 0 0 0
14 60 1 0 0 0 0
15 29 1 0 0 0 0
15 58 1 0 0 0 0
16 30 1 0 0 0 0
16 57 1 0 0 0 0
17 31 1 0 0 0 0
17 61 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 30 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
22 46 1 0 0 0 0
23 33 1 0 0 0 0
23 47 1 0 0 0 0
24 34 1 0 0 0 0
24 48 1 0 0 0 0
25 35 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
26 50 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
33 51 1 0 0 0 0
33 58 1 0 0 0 0
34 56 1 0 0 0 0
34 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 60 1 0 0 0 0
36 63 1 0 0 0 0
M END
3D SDF for NP0333921 (Starch, food, modified: distarch glycerol)
Mrv2104 05242323482D
63 67 0 0 0 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9092 -3.2287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 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
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 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
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 52 1 0 0 0 0
3 53 1 0 0 0 0
4 13 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 39 1 0 0 0 0
7 16 1 0 0 0 0
7 40 1 0 0 0 0
8 12 1 0 0 0 0
8 54 1 0 0 0 0
9 12 1 0 0 0 0
9 55 1 0 0 0 0
10 17 1 0 0 0 0
10 56 1 0 0 0 0
11 18 1 0 0 0 0
11 57 1 0 0 0 0
12 41 1 0 0 0 0
13 27 1 0 0 0 0
13 59 1 0 0 0 0
14 28 1 0 0 0 0
14 60 1 0 0 0 0
15 29 1 0 0 0 0
15 58 1 0 0 0 0
16 30 1 0 0 0 0
16 57 1 0 0 0 0
17 31 1 0 0 0 0
17 61 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 30 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
22 46 1 0 0 0 0
23 33 1 0 0 0 0
23 47 1 0 0 0 0
24 34 1 0 0 0 0
24 48 1 0 0 0 0
25 35 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 32 1 0 0 0 0
26 50 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
33 51 1 0 0 0 0
33 58 1 0 0 0 0
34 56 1 0 0 0 0
34 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
36 60 1 0 0 0 0
36 63 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333921
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCC(O)COC2C(CO)OC(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C36H64O27/c1-11-18(42)19(43)30(16(7-40)57-11)62-35-25(49)22(46)31(17(61-35)10-56-34-24(48)21(45)27(52-2)13(4-37)59-34)63-36-32(26(50)28(53-3)14(5-38)60-36)55-9-12(41)8-54-29-15(6-39)58-33(51)23(47)20(29)44/h11-51H,4-10H2,1-3H3
> <INCHI_KEY>
PUHWHSVUGDMLCA-UHFFFAOYNA-N
> <FORMULA>
C36H64O27
> <MOLECULAR_WEIGHT>
928.881
> <EXACT_MASS>
928.363496801
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
91.35592798781582
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[3-({2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl}oxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_LOGP>
-8.626140277333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.953900097424572
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.213809452071207
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6825180430633746
> <JCHEM_POLAR_SURFACE_AREA>
414.2100000000002
> <JCHEM_REFRACTIVITY>
195.47390000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-[3-({2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl}oxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333921 (Starch, food, modified: distarch glycerol)HEADER PROTEIN 24-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-MAY-23 0 HETATM 1 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 -12.320 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.338 -0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.338 -5.390 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.004 -3.080 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.670 -5.390 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 16.004 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.004 -0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.672 -4.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 20.005 -2.310 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.670 2.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 21.339 -3.080 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.004 1.540 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.672 -3.080 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 21.339 -4.620 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.337 -0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 18.672 -0.000 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 9.336 -11.550 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 17.338 -6.930 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 16.631 -6.027 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 9.336 -0.770 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 20.005 -0.770 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 14.670 3.850 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 22.673 -2.310 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 12.003 2.310 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 14.670 -10.010 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 22.673 -5.390 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 17.338 2.310 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 12.003 -11.550 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 17.338 -2.310 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 14.670 -6.930 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 20.005 -5.390 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 14.670 -0.770 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 6.668 -2.310 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.003 -5.390 0.000 0.00 0.00 O+0 CONECT 1 11 CONECT 2 52 CONECT 3 53 CONECT 4 13 37 CONECT 5 14 38 CONECT 6 15 39 CONECT 7 16 40 CONECT 8 12 54 CONECT 9 12 55 CONECT 10 17 56 CONECT 11 1 18 57 CONECT 12 8 9 41 CONECT 13 4 27 59 CONECT 14 5 28 60 CONECT 15 6 29 58 CONECT 16 7 30 57 CONECT 17 10 31 61 CONECT 18 11 19 42 CONECT 19 18 30 43 CONECT 20 23 29 44 CONECT 21 24 27 45 CONECT 22 25 31 46 CONECT 23 20 33 47 CONECT 24 21 34 48 CONECT 25 22 35 49 CONECT 26 28 32 50 CONECT 27 13 21 52 CONECT 28 14 26 53 CONECT 29 15 20 54 CONECT 30 16 19 62 CONECT 31 17 22 63 CONECT 32 26 36 55 CONECT 33 23 51 58 CONECT 34 24 56 59 CONECT 35 25 61 62 CONECT 36 32 60 63 CONECT 37 4 CONECT 38 5 CONECT 39 6 CONECT 40 7 CONECT 41 12 CONECT 42 18 CONECT 43 19 CONECT 44 20 CONECT 45 21 CONECT 46 22 CONECT 47 23 CONECT 48 24 CONECT 49 25 CONECT 50 26 CONECT 51 33 CONECT 52 2 27 CONECT 53 3 28 CONECT 54 8 29 CONECT 55 9 32 CONECT 56 10 34 CONECT 57 11 16 CONECT 58 15 33 CONECT 59 13 34 CONECT 60 14 36 CONECT 61 17 35 CONECT 62 30 35 CONECT 63 31 36 MASTER 0 0 0 0 0 0 0 0 63 0 134 0 END SMILES for NP0333921 (Starch, food, modified: distarch glycerol)COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCC(O)COC2C(CO)OC(O)C(O)C2O)C(O)C1O INCHI for NP0333921 (Starch, food, modified: distarch glycerol)InChI=1/C36H64O27/c1-11-18(42)19(43)30(16(7-40)57-11)62-35-25(49)22(46)31(17(61-35)10-56-34-24(48)21(45)27(52-2)13(4-37)59-34)63-36-32(26(50)28(53-3)14(5-38)60-36)55-9-12(41)8-54-29-15(6-39)58-33(51)23(47)20(29)44/h11-51H,4-10H2,1-3H3 3D Structure for NP0333921 (Starch, food, modified: distarch glycerol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C36H64O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 928.8810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 928.36350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-[3-({2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl}oxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-[3-({2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-ylidene]oxy}-2-({[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-3-yl)oxy]-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl}oxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2OCC(O)COC2C(CO)OC(O)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C36H64O27/c1-11-18(42)19(43)30(16(7-40)57-11)62-35-25(49)22(46)31(17(61-35)10-56-34-24(48)21(45)27(52-2)13(4-37)59-34)63-36-32(26(50)28(53-3)14(5-38)60-36)55-9-12(41)8-54-29-15(6-39)58-33(51)23(47)20(29)44/h11-51H,4-10H2,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PUHWHSVUGDMLCA-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
