Showing NP-Card for Asparagoside F (NP0084506)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:13:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:13:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Asparagoside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Asparagoside F belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Asparagoside F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, asparagoside F has been detected, but not quantified in, green vegetables. Asparagoside F is found in Asparagus officinalis . This could make asparagoside F a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084506 (Asparagoside F)
Mrv0541 02241209522D
72 81 0 0 0 0 999 V2000
0.8298 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1162 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5447 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7583 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9195 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 3.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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69 70 1 0 0 0 0
70 71 1 0 0 0 0
M END
3D MOL for NP0084506 (Asparagoside F)
RDKit 3D
154163 0 0 0 0 0 0 0 0999 V2000
-12.5066 -1.7370 -3.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7639 0.1278 0.6332 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.5075 4.6416 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
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2 1 1 0
2 7 1 0
7 6 1 0
5 71 1 0
6 5 1 0
68 70 1 0
59 19 1 0
68 11 1 0
44 26 1 0
57 48 1 0
65 12 1 0
40 33 1 0
63 15 1 0
72152 1 0
72153 1 0
72154 1 0
71151 1 1
70150 1 6
9 83 1 1
10 84 1 0
10 85 1 0
11 86 1 1
12 87 1 1
13 88 1 0
13 89 1 0
14 90 1 0
14 91 1 0
15 92 1 6
16 93 1 0
16 94 1 0
17 95 1 1
61135 1 0
61136 1 0
62137 1 0
62138 1 0
64139 1 0
64140 1 0
64141 1 0
65142 1 1
66143 1 0
66144 1 0
67145 1 0
67146 1 0
69147 1 0
69148 1 0
69149 1 0
19 96 1 1
21 97 1 1
22 98 1 0
22 99 1 0
23100 1 0
24101 1 1
26102 1 1
28103 1 1
29104 1 0
29105 1 0
30106 1 0
31107 1 1
33108 1 1
35109 1 0
35110 1 0
36111 1 6
37112 1 0
38113 1 1
39114 1 0
40115 1 1
41116 1 0
42117 1 6
43118 1 0
44119 1 6
45120 1 0
46121 1 1
48122 1 1
50123 1 6
51124 1 0
51125 1 0
52126 1 0
53127 1 6
54128 1 0
55129 1 1
56130 1 0
57131 1 6
58132 1 0
59133 1 1
60134 1 0
4 79 1 0
4 80 1 0
3 77 1 0
3 78 1 0
2 76 1 1
1 73 1 0
1 74 1 0
1 75 1 0
7 81 1 0
7 82 1 0
M END
3D SDF for NP0084506 (Asparagoside F)
Mrv0541 02241209522D
72 81 0 0 0 0 999 V2000
0.8298 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5987 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5987 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 -0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3623 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 -0.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 0.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9407 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -3.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 -0.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -4.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -1.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2221 1.4635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3037 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -0.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -0.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 -0.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 -0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 3.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3261 3.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6950 3.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 4.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 -3.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8856 -2.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3142 -0.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -4.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5993 -3.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3142 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3142 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -1.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 1.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6713 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9195 3.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 3.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0292 -3.5713 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
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 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
38 52 1 0 0 0 0
39 40 1 0 0 0 0
40 45 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 65 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 64 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 67 1 0 0 0 0
50 51 1 0 0 0 0
50 70 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 59 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 61 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 72 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0084506
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3
> <INCHI_KEY>
JGMVGSROWHLFSW-UHFFFAOYSA-N
> <FORMULA>
C50H82O22
> <MOLECULAR_WEIGHT>
1035.1729
> <EXACT_MASS>
1034.529774308
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
110.45046539538
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.37
> <JCHEM_LOGP>
-1.120122705333331
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.091804802890644
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676844314459917
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752817245
> <JCHEM_POLAR_SURFACE_AREA>
335.06
> <JCHEM_REFRACTIVITY>
243.10660000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084506 (Asparagoside F)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 1.549 -2.817 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.549 -4.356 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.217 -3.587 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.118 -4.356 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.118 -5.896 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.217 -6.666 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.549 -5.896 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.883 -6.666 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.215 -5.896 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.215 -4.356 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.883 -3.587 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.883 -2.047 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.215 -1.277 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.550 -2.047 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.712 -0.517 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.550 -3.587 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.015 -4.064 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.919 -2.817 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 9.384 -2.342 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 9.384 -0.802 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.791 -1.428 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.036 -0.522 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.876 1.007 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.121 1.913 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.015 -1.572 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.919 -0.327 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.444 1.138 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.470 1.634 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.223 0.730 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -2.452 -6.666 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.784 -5.896 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.784 -4.356 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.119 -3.587 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.119 -2.047 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.453 -1.277 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -5.119 -8.206 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.119 -6.666 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.453 -5.896 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.453 -4.356 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.186 -3.356 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -11.615 2.732 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -11.348 1.215 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.900 0.689 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.674 -0.956 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.186 -1.354 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.005 -0.366 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.560 -0.892 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -9.523 6.228 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.075 5.701 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.897 6.690 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.164 8.206 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -7.785 -6.666 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.120 -5.896 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.120 -4.356 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -10.452 -3.587 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.452 -2.047 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.787 -1.277 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -10.452 -8.206 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -10.452 -6.666 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.787 -5.896 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.787 -4.356 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -13.121 -3.587 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -6.094 2.141 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.275 1.151 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.720 1.677 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.989 3.194 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.809 4.185 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.361 3.658 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -5.183 4.647 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.450 6.163 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.269 7.154 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -13.121 -6.666 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 11 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 30 CONECT 6 5 7 CONECT 7 2 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 2 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 25 CONECT 15 14 CONECT 16 10 14 17 CONECT 17 16 18 CONECT 18 17 19 25 CONECT 19 18 20 CONECT 20 19 21 26 29 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 CONECT 25 14 18 26 CONECT 26 20 25 27 CONECT 27 26 CONECT 28 23 29 CONECT 29 20 28 CONECT 30 5 31 CONECT 31 30 32 37 CONECT 32 31 33 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 CONECT 36 37 CONECT 37 31 36 38 CONECT 38 37 39 52 CONECT 39 33 38 40 CONECT 40 39 45 CONECT 41 42 CONECT 42 41 43 CONECT 43 42 44 65 CONECT 44 43 45 CONECT 45 40 44 46 CONECT 46 45 47 64 CONECT 47 46 CONECT 48 49 CONECT 49 48 50 67 CONECT 50 49 51 70 CONECT 51 50 CONECT 52 38 53 CONECT 53 52 54 59 CONECT 54 53 55 CONECT 55 54 56 61 CONECT 56 55 57 CONECT 57 56 CONECT 58 59 CONECT 59 53 58 60 CONECT 60 59 61 72 CONECT 61 55 60 62 CONECT 62 61 CONECT 63 64 CONECT 64 46 63 65 CONECT 65 43 64 66 CONECT 66 65 67 CONECT 67 49 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 50 69 71 CONECT 71 70 CONECT 72 60 MASTER 0 0 0 0 0 0 0 0 72 0 162 0 END SMILES for NP0084506 (Asparagoside F)CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 INCHI for NP0084506 (Asparagoside F)InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3 3D Structure for NP0084506 (Asparagoside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1035.1729 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1034.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JGMVGSROWHLFSW-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic 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 | HMDB0029321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB000382 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131750849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
