Showing NP-Card for Sativoside R1 (NP0049506)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:13:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sativoside R1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sativoside R1 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. Sativoside R1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, sativoside R1 is found, on average, in the highest concentration in soft-necked garlics. Sativoside R1 has also been detected, but not quantified in, garlics and onion-family vegetables. This could make sativoside R1 a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049506 (Sativoside R1)
Mrv0541 02241210042D
95105 0 0 0 0 999 V2000
3.9713 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 -1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -2.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -2.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 -2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -2.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -1.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1403 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1540 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 1.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2806 0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6595 -1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3800 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3950 -2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1169 -2.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9790 -0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3070 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4481 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 0.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4422 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9371 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6154 2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7973 2.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7565 1.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2543 2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0723 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5673 2.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4274 3.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9312 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1118 3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4240 -4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 -3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1871 1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5673 0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
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22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 75 1 0 0 0 0
26 27 1 0 0 0 0
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27 74 1 0 0 0 0
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37 38 1 0 0 0 0
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39 40 1 0 0 0 0
40 41 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 72 1 0 0 0 0
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93 94 1 0 0 0 0
94 95 1 0 0 0 0
M END
3D SDF for NP0049506 (Sativoside R1)
Mrv0541 02241210042D
95105 0 0 0 0 999 V2000
3.9713 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 -1.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9127 -1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 -0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4979 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 -1.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -2.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -2.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 -2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 -2.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0557 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 -0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -2.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -1.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -1.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8301 -2.8418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 -2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 -2.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 -3.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9446 2.9805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2379 2.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2531 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9734 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9404 0.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7186 0.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4129 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1403 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5601 0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9790 -0.6599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3070 0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4481 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1783 0.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4422 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9371 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6154 2.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7973 2.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7565 1.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2543 2.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0723 2.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5673 2.9559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4274 3.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9312 3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1118 3.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4240 -4.0173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8441 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5673 0.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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94 95 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049506
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3
> <INCHI_KEY>
ALCDRHDQCMYPMK-UHFFFAOYSA-N
> <FORMULA>
C62H104O33
> <MOLECULAR_WEIGHT>
1377.4694
> <EXACT_MASS>
1376.645985854
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
142.2071089319453
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.48
> <JCHEM_LOGP>
-5.823497568999999
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.826924056853807
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.421087154332298
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67862163453586
> <JCHEM_POLAR_SURFACE_AREA>
524.5900000000001
> <JCHEM_REFRACTIVITY>
311.44329999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049506 (Sativoside R1)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 7.413 2.281 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.862 0.808 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.936 -0.424 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.821 -1.684 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.895 -2.913 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.437 -2.412 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.650 0.657 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.465 -0.870 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.143 -0.080 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.796 -0.826 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.770 -2.364 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.090 -3.159 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.061 -4.696 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.714 -5.443 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.397 -4.650 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.050 -5.397 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.269 -4.604 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.244 -3.064 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.104 -2.317 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.423 -3.110 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.451 -1.573 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.617 -5.351 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.935 -4.558 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.910 -3.021 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.563 -2.274 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -5.283 -5.305 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.605 -4.512 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.949 -5.258 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -7.978 -6.798 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -14.830 5.564 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -13.511 4.773 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -13.539 3.231 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -14.884 2.484 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -14.822 1.034 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -16.275 0.228 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -17.571 1.006 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -18.929 0.254 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -18.954 -1.293 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -12.217 2.441 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -12.246 0.901 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -13.590 0.154 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -13.885 -1.360 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -10.529 -0.133 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -10.564 -2.133 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.909 -2.880 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -11.937 -4.419 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -13.285 -5.166 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 9.294 -1.232 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 9.320 0.308 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 10.847 0.121 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 11.773 1.350 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.303 1.163 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.903 -0.257 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 9.666 1.807 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 14.229 2.392 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 15.759 2.202 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 16.683 3.434 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 16.082 4.850 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 14.555 5.040 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 18.212 3.246 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 19.141 4.476 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 20.668 4.286 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 21.592 5.518 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 19.464 7.122 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 18.538 5.890 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.009 6.080 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 16.408 7.499 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -11.991 -7.499 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -10.644 -6.752 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.616 -5.212 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.271 -4.465 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.243 -2.926 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -7.898 -2.179 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.576 -2.972 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.229 -2.225 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.203 -0.688 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.522 0.108 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -6.497 1.645 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.816 2.441 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -7.790 3.980 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -13.231 -2.086 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -7.870 -0.639 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -9.191 0.154 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.163 1.694 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -10.485 2.489 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -16.205 3.280 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -5.149 2.392 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -17.543 2.530 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -18.869 3.329 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -18.841 4.866 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -20.165 5.661 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -21.536 3.372 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -20.219 2.582 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -20.242 1.042 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -21.592 0.293 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 49 CONECT 3 2 4 8 CONECT 4 3 5 48 CONECT 5 4 6 CONECT 6 5 8 12 CONECT 7 8 CONECT 8 3 6 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 20 CONECT 12 6 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 11 15 19 21 CONECT 21 20 CONECT 22 17 23 CONECT 23 22 24 26 CONECT 24 23 25 75 CONECT 25 24 CONECT 26 23 27 CONECT 27 26 28 74 CONECT 28 27 29 CONECT 29 28 CONECT 30 31 CONECT 31 30 32 CONECT 32 31 33 39 CONECT 33 32 34 86 CONECT 34 33 35 41 CONECT 35 34 36 CONECT 36 35 37 88 CONECT 37 36 38 94 CONECT 38 37 CONECT 39 32 40 CONECT 40 39 41 43 CONECT 41 34 40 42 CONECT 42 41 CONECT 43 40 44 CONECT 44 43 45 72 CONECT 45 44 46 81 CONECT 46 45 47 70 CONECT 47 46 CONECT 48 4 49 CONECT 49 2 48 50 54 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 55 CONECT 53 52 CONECT 54 49 CONECT 55 52 56 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 59 66 CONECT 59 58 CONECT 60 57 61 CONECT 61 60 62 65 CONECT 62 61 63 CONECT 63 62 CONECT 64 65 CONECT 65 61 64 66 CONECT 66 58 65 67 CONECT 67 66 CONECT 68 69 CONECT 69 68 70 CONECT 70 46 69 71 CONECT 71 70 72 CONECT 72 44 71 73 CONECT 73 72 74 CONECT 74 27 73 75 CONECT 75 24 74 76 CONECT 76 75 77 CONECT 77 76 78 82 CONECT 78 77 79 87 CONECT 79 78 80 84 CONECT 80 79 CONECT 81 45 CONECT 82 77 83 CONECT 83 82 84 CONECT 84 79 83 85 CONECT 85 84 CONECT 86 33 CONECT 87 78 CONECT 88 36 89 CONECT 89 88 90 93 CONECT 90 89 91 CONECT 91 90 CONECT 92 93 CONECT 93 89 92 94 CONECT 94 37 93 95 CONECT 95 94 MASTER 0 0 0 0 0 0 0 0 95 0 210 0 END SMILES for NP0049506 (Sativoside R1)CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for NP0049506 (Sativoside R1)InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3 3D Structure for NP0049506 (Sativoside R1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H104O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1377.4694 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1376.64599 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 126594-43-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ALCDRHDQCMYPMK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039830 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB019483 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
