Showing NP-Card for Licoricesaponin F3 (NP0334031)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:45:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:45:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334031 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Licoricesaponin F3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice). Licoricesaponin F3 is found in herbs and spices. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334031 (Licoricesaponin F3)
Mrv2104 05252300172D
87 95 0 0 1 0 999 V2000
-7.2231 -7.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -5.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -3.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -3.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -3.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 -5.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 -5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 -5.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 -3.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 -4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 -7.2056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7286 -4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 -4.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -5.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -4.4407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7659 -5.3934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9992 -7.9277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1743 -7.9431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4178 -2.2591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3448 -4.3482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8436 -2.9658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9458 -5.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7485 -7.2364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5930 -2.2745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9191 -3.6416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 -3.6878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1209 -5.0857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6196 -3.7032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6951 -4.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3347 -4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -3.5426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9525 -5.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2540 -4.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3028 -5.2244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4779 -5.2090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4249 -8.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8169 -1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0568 -3.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1277 -5.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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41 65 1 0 0 0 0
41 67 1 0 0 0 0
44 42 1 0 0 0 0
42 60 2 0 0 0 0
42 63 1 0 0 0 0
47 48 1 0 0 0 0
M END
3D SDF for NP0334031 (Licoricesaponin F3)
Mrv2104 05252300172D
87 95 0 0 1 0 999 V2000
-7.2231 -7.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 -5.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -5.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8001 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2965 -6.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -3.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -6.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -3.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 -3.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 -5.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9699 -3.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 -5.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 -5.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 -5.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8691 -3.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 -4.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3982 -7.2056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7286 -4.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 -4.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 -5.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -4.4407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7659 -5.3934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9992 -7.9277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1743 -7.9431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4178 -2.2591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3448 -4.3482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8436 -2.9658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9458 -5.0703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7485 -7.2364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5930 -2.2745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9191 -3.6416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 -3.6878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1209 -5.0857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3347 -4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -5.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -3.5426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9525 -5.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2540 -4.4715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3028 -5.2244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4779 -5.2090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4249 -8.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1277 -5.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 -5.8848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3706 -5.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3494 -7.9585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 12 1 0 0 0 0
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47 20 1 0 0 0 0
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27 32 1 0 0 0 0
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29 52 1 0 0 0 0
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31 79 1 6 0 0 0
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34 82 1 6 0 0 0
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35 83 1 1 0 0 0
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36 84 1 1 0 0 0
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38 59 1 0 0 0 0
39 85 1 6 0 0 0
39 61 1 0 0 0 0
39 66 1 0 0 0 0
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40 62 1 0 0 0 0
40 64 1 0 0 0 0
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41 65 1 0 0 0 0
41 67 1 0 0 0 0
44 42 1 0 0 0 0
42 60 2 0 0 0 0
42 63 1 0 0 0 0
47 48 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334031
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@](C)(CC3([H])C4=CCC5([H])[C@]6(C)CC[C@]([H])(O[C@]7([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]7([H])O)C(C)(C)C6([H])CC[C@]5(C)[C@@]4(C)CC[C@]13C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44-,45-,46+,47-,48-/m0/s1
> <INCHI_KEY>
NUXMXYUOCFBORQ-PJICXQHUSA-N
> <FORMULA>
C48H72O19
> <MOLECULAR_WEIGHT>
953.085
> <EXACT_MASS>
952.466780098
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
139
> <JCHEM_AVERAGE_POLARIZABILITY>
148.0766925970492
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2S,5R,6S,11S,14S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_LOGP>
2.4034455966666677
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.567534492038018
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9205098880521607
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6933934463753713
> <JCHEM_POLAR_SURFACE_AREA>
297.89000000000004
> <JCHEM_REFRACTIVITY>
227.0788000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2S,5R,6S,11S,14S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334031 (Licoricesaponin F3)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 -13.483 -13.422 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.621 -11.158 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.317 -10.137 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.960 -5.095 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.020 -11.209 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.269 -7.028 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.504 -11.071 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.569 -11.252 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.348 -7.085 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.809 -7.057 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.424 -11.014 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.811 -6.970 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.271 -6.999 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.964 -11.043 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.583 -11.129 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.044 -11.100 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.222 -7.039 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.367 -8.365 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.943 -13.450 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.093 -8.433 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.633 -8.462 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.321 -9.666 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.014 -8.376 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.605 -8.289 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 8.896 -10.068 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -11.198 -14.798 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.659 -14.827 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.380 -4.217 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.844 -8.117 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.175 -5.536 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -11.099 -9.465 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.864 -13.508 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.840 -4.246 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.049 -6.798 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.430 -6.884 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.559 -9.493 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.045 -2.927 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.794 -5.450 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.609 -12.160 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.890 -6.913 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.764 -8.174 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.958 -7.504 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.860 -9.637 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.702 -6.613 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.378 -9.810 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.474 -8.347 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.299 -9.752 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.759 -9.723 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -11.993 -16.117 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -8.914 -16.175 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -7.125 -2.869 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -13.383 -8.088 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -8.714 -5.507 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -11.894 -10.784 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -7.324 -13.537 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -4.790 -1.579 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -2.506 -2.956 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -10.999 -4.131 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -13.334 -5.421 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 11.306 -6.759 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -11.149 -12.131 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -4.145 -8.261 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 10.045 -9.042 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.095 -5.594 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -9.509 -6.826 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -8.814 -10.841 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.225 -8.203 0.000 0.00 0.00 O+0 HETATM 68 H UNK 0 -12.688 -12.103 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 5.838 -9.781 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.115 -10.985 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 1.219 -9.695 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.350 -6.941 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 10.025 -11.115 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 -12.738 -14.770 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.119 -14.856 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.585 -2.898 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 -12.589 -6.769 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.920 -4.188 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 -12.638 -9.436 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.069 -12.189 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.635 -5.565 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.304 -8.145 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.685 -8.232 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.019 -9.522 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.354 -10.812 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.542 -6.168 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.969 -6.855 0.000 0.00 0.00 H+0 CONECT 1 19 CONECT 2 43 CONECT 3 43 CONECT 4 44 CONECT 5 45 CONECT 6 46 CONECT 7 47 CONECT 8 48 CONECT 9 10 20 CONECT 10 9 23 CONECT 11 14 22 CONECT 12 13 24 CONECT 13 12 46 CONECT 14 11 48 CONECT 15 16 45 CONECT 16 15 47 CONECT 17 21 44 CONECT 18 25 44 CONECT 19 1 68 26 61 CONECT 20 9 21 47 CONECT 21 17 20 69 45 CONECT 22 11 70 43 46 CONECT 23 10 71 46 48 CONECT 24 12 72 43 62 CONECT 25 18 73 45 63 CONECT 26 19 74 27 49 CONECT 27 26 75 32 50 CONECT 28 76 30 33 51 CONECT 29 77 31 34 52 CONECT 30 28 78 35 53 CONECT 31 29 79 36 54 CONECT 32 27 80 39 55 CONECT 33 28 81 37 64 CONECT 34 29 82 38 65 CONECT 35 30 83 40 67 CONECT 36 31 84 41 66 CONECT 37 33 56 57 CONECT 38 34 58 59 CONECT 39 32 85 61 66 CONECT 40 35 86 62 64 CONECT 41 36 87 65 67 CONECT 42 44 60 63 CONECT 43 2 3 22 24 CONECT 44 4 17 18 42 CONECT 45 5 15 21 25 CONECT 46 6 13 22 23 CONECT 47 7 16 20 48 CONECT 48 8 14 23 47 CONECT 49 26 CONECT 50 27 CONECT 51 28 CONECT 52 29 CONECT 53 30 CONECT 54 31 CONECT 55 32 CONECT 56 37 CONECT 57 37 CONECT 58 38 CONECT 59 38 CONECT 60 42 CONECT 61 19 39 CONECT 62 24 40 CONECT 63 25 42 CONECT 64 33 40 CONECT 65 34 41 CONECT 66 36 39 CONECT 67 35 41 CONECT 68 19 CONECT 69 21 CONECT 70 22 CONECT 71 23 CONECT 72 24 CONECT 73 25 CONECT 74 26 CONECT 75 27 CONECT 76 28 CONECT 77 29 CONECT 78 30 CONECT 79 31 CONECT 80 32 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 36 CONECT 85 39 CONECT 86 40 CONECT 87 41 MASTER 0 0 0 0 0 0 0 0 87 0 190 0 END SMILES for NP0334031 (Licoricesaponin F3)[H][C@@]12C[C@](C)(CC3([H])C4=CCC5([H])[C@]6(C)CC[C@]([H])(O[C@]7([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]7([H])O)C(C)(C)C6([H])CC[C@]5(C)[C@@]4(C)CC[C@]13C)C(=O)O2 INCHI for NP0334031 (Licoricesaponin F3)InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44-,45-,46+,47-,48-/m0/s1 3D Structure for NP0334031 (Licoricesaponin F3) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H72O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 953.0850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 952.46678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2S,5R,6S,11S,14S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(1R,2S,5R,6S,11S,14S,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12C[C@](C)(CC3([H])C4=CCC5([H])[C@]6(C)CC[C@]([H])(O[C@]7([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]7([H])O)C(C)(C)C6([H])CC[C@]5(C)[C@@]4(C)CC[C@]13C)C(=O)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21?,22?,23?,24-,25+,26-,27+,28-,29-,30-,31-,32+,33-,34-,35+,36+,39-,40+,41-,44-,45-,46+,47-,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NUXMXYUOCFBORQ-PJICXQHUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sophorolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| 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 | 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
