Showing NP-Card for (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol (NP0336794)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 07:51:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 07:51:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336794 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336794 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)
Mrv2104 05262310232D
43 44 0 0 0 0 999 V2000
9.2881 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 15.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 15.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3921 16.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3315 16.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 2 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
23 21 2 0 0 0 0
24 22 2 0 0 0 0
28 1 1 0 0 0 0
28 15 2 0 0 0 0
28 17 1 0 0 0 0
29 2 1 0 0 0 0
29 16 2 0 0 0 0
29 18 1 0 0 0 0
30 3 1 0 0 0 0
30 19 2 0 0 0 0
30 21 1 0 0 0 0
31 4 1 0 0 0 0
31 20 2 0 0 0 0
31 22 1 0 0 0 0
32 5 1 0 0 0 0
32 25 1 0 0 0 0
33 6 1 0 0 0 0
34 25 1 0 0 0 0
34 26 1 0 0 0 0
35 23 1 0 0 0 0
35 32 2 0 0 0 0
36 24 1 0 0 0 0
36 33 2 0 0 0 0
37 27 1 0 0 0 0
38 33 1 0 0 0 0
38 37 1 0 0 0 0
39 7 1 0 0 0 0
39 8 1 0 0 0 0
39 26 1 0 0 0 0
39 35 1 0 0 0 0
40 9 1 0 0 0 0
40 10 1 0 0 0 0
40 27 1 0 0 0 0
40 36 1 0 0 0 0
41 34 1 0 0 0 0
42 37 1 0 0 0 0
43 38 1 0 0 0 0
M END
3D SDF for NP0336794 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)
Mrv2104 05262310232D
43 44 0 0 0 0 999 V2000
9.2881 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 15.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 15.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3921 16.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3315 16.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 2 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
23 21 2 0 0 0 0
24 22 2 0 0 0 0
28 1 1 0 0 0 0
28 15 2 0 0 0 0
28 17 1 0 0 0 0
29 2 1 0 0 0 0
29 16 2 0 0 0 0
29 18 1 0 0 0 0
30 3 1 0 0 0 0
30 19 2 0 0 0 0
30 21 1 0 0 0 0
31 4 1 0 0 0 0
31 20 2 0 0 0 0
31 22 1 0 0 0 0
32 5 1 0 0 0 0
32 25 1 0 0 0 0
33 6 1 0 0 0 0
34 25 1 0 0 0 0
34 26 1 0 0 0 0
35 23 1 0 0 0 0
35 32 2 0 0 0 0
36 24 1 0 0 0 0
36 33 2 0 0 0 0
37 27 1 0 0 0 0
38 33 1 0 0 0 0
38 37 1 0 0 0 0
39 7 1 0 0 0 0
39 8 1 0 0 0 0
39 26 1 0 0 0 0
39 35 1 0 0 0 0
40 9 1 0 0 0 0
40 10 1 0 0 0 0
40 27 1 0 0 0 0
40 36 1 0 0 0 0
41 34 1 0 0 0 0
42 37 1 0 0 0 0
43 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336794
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
> <INCHI_KEY>
RNQDFWZVKBSPOZ-ROKXECAJNA-N
> <FORMULA>
C40H56O3
> <MOLECULAR_WEIGHT>
584.885
> <EXACT_MASS>
584.422945663
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
75.13672930091577
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
> <JCHEM_LOGP>
7.431647898999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.068868725332907
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.486763753229882
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897848568607058
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
196.1583
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336794 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 17.338 31.570 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 24.006 27.720 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.003 31.570 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 29.341 27.720 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.669 24.640 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 30.675 34.650 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.012 28.900 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.992 28.900 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 34.332 30.390 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 32.352 30.390 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 20.005 30.030 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 21.339 29.260 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.671 30.030 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.674 29.260 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.672 29.260 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 22.673 30.030 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.004 29.260 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 25.340 30.030 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.337 29.260 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 28.007 30.030 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.669 29.260 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 30.675 30.030 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.669 27.720 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 30.675 31.570 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.002 24.640 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.668 26.950 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 34.676 32.340 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.338 30.030 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 24.006 29.260 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.003 30.030 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.341 29.260 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.336 25.410 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.008 33.880 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.668 25.410 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 9.336 26.950 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 32.008 32.340 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 34.676 33.880 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 33.342 34.650 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 27.720 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 33.342 31.570 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 5.335 24.640 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 36.009 34.650 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 33.342 36.190 0.000 0.00 0.00 O+0 CONECT 1 28 CONECT 2 29 CONECT 3 30 CONECT 4 31 CONECT 5 32 CONECT 6 33 CONECT 7 39 CONECT 8 39 CONECT 9 40 CONECT 10 40 CONECT 11 12 15 CONECT 12 11 16 CONECT 13 17 19 CONECT 14 18 20 CONECT 15 11 28 CONECT 16 12 29 CONECT 17 13 28 CONECT 18 14 29 CONECT 19 13 30 CONECT 20 14 31 CONECT 21 23 30 CONECT 22 24 31 CONECT 23 21 35 CONECT 24 22 36 CONECT 25 32 34 CONECT 26 34 39 CONECT 27 37 40 CONECT 28 1 15 17 CONECT 29 2 16 18 CONECT 30 3 19 21 CONECT 31 4 20 22 CONECT 32 5 25 35 CONECT 33 6 36 38 CONECT 34 25 26 41 CONECT 35 23 32 39 CONECT 36 24 33 40 CONECT 37 27 38 42 CONECT 38 33 37 43 CONECT 39 7 8 26 35 CONECT 40 9 10 27 36 CONECT 41 34 CONECT 42 37 CONECT 43 38 MASTER 0 0 0 0 0 0 0 0 43 0 88 0 END SMILES for NP0336794 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C INCHI for NP0336794 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol)InChI=1/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ 3D Structure for NP0336794 ((3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C40H56O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 584.8850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 584.42295 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RNQDFWZVKBSPOZ-ROKXECAJNA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
