Np mrd loader

Showing NP-Card for glinuside F lotoideside C (NP0028044)

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Record Information
Version2.0
Created at2021-06-19 20:02:23 UTC
Updated at2021-06-29 23:54:34 UTC
NP-MRD IDNP0028044
Secondary Accession NumbersNone
Natural Product Identification
Common Nameglinuside F lotoideside C
Provided ByJEOL DatabaseJEOL Logo
Description glinuside F lotoideside C is found in Glinus lotoides. glinuside F lotoideside C was first documented in 2005 (Endale, A., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0028044 (glinuside F lotoideside C)


  Mrv1652306192122023D          

137144  0  0  0  0            999 V2000
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  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
M  END
Download

3D MOL for NP0028044 (glinuside F lotoideside C)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
   -2.4399   -6.5089   -5.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5619    1.7745    5.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.2107    6.0815   -1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    4.1723   -0.3975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9163    3.3162   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0028044 (glinuside F lotoideside C)


  Mrv1652306192122023D          

137144  0  0  0  0            999 V2000
   -2.4399   -6.5089   -5.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -5.1225   -5.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1983   -4.1250   -5.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -4.7404   -5.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -5.1886   -3.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1829   -5.9087   -2.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4162   -5.2007   -1.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1593   -4.3315   -1.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0639   -5.2703   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -3.0659   -0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8547   -3.3700    1.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3239   -2.1221    1.8585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3123   -0.9499    1.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6477    0.2785    2.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0345    0.8981    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0028044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[C@@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]23[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O16/c1-40(2)28(61-39-35(54)32(51)23(48)19-58-39)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)24(59-37-33(52)30(49)21(46)17-56-37)15-44(26,7)45(27,8)16-25(36(40)43)60-38-34(53)31(50)22(47)18-57-38/h20-39,46-55H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44-,45-/m1/s1

> <INCHI_KEY>
LULHEQKFIYRKMT-ILPFTZQSSA-N

> <FORMULA>
C45H76O16

> <MOLECULAR_WEIGHT>
873.087

> <EXACT_MASS>
872.513336367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
95.62595640734202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4,20-bis({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.36349963200000046

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23487804265577

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.781086318857493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580621429927

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
215.42730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4,20-bis({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0028044 (glinuside F lotoideside C)

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
   -2.4399   -6.5089   -5.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -5.1225   -5.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1983   -4.1250   -5.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -4.7404   -5.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -5.1886   -3.4832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1829   -5.9087   -2.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4162   -5.2007   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -4.3315   -1.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0639   -5.2703   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -3.0659   -0.3461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8547   -3.3700    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -2.1221    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.9499    1.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6477    0.2785    2.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0345    0.8981    2.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.2619    4.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.8161    5.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    1.7745    5.1980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7228    2.7945    6.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    2.3740    7.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0563    2.6979    7.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    4.1034    7.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    4.8566    8.8017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1082    4.4534   10.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    4.5477    8.6021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4925    5.1935    7.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    3.0271    8.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0032    2.4560    9.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    2.4385    3.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0447    3.1580    3.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    3.5316    3.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.3188    2.6552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2844    1.7886    1.1685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2192    2.7362    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    3.5426   -0.1445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3425    4.5147   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    5.7183    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    6.4714   -0.2015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4564    7.4659   -1.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    5.5163   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2107    6.0815   -1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    4.1723   -0.3975 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9163    3.3162   -1.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.5665    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479   -0.5944    0.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1952   -0.0730   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -1.9384   -0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0218   -2.3863    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -1.6808   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9421   -2.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5166   -2.5423   -4.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -1.9569   -4.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7886   -2.9412   -4.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840   -2.4186   -4.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -1.8994   -6.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4334   -1.3053   -6.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.8657   -6.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0549   -0.4838   -7.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.4359   -5.8871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2980   -0.4119   -6.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.8686   -2.6767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6929   -7.2392   -5.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -6.4861   -6.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -6.8782   -5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -4.3425   -5.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -4.1425   -6.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -3.0956   -5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -3.9455   -5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -5.7578   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -5.8727   -3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -6.9659   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -4.5779   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -5.9189   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -4.9766   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -6.2990   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -5.3416    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -2.6407   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -3.8254    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -4.1019    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -2.4268    2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -1.8233    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -1.3542    2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    0.1599    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    1.3111    3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    1.7194    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -0.8985    4.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -0.8961    4.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    1.3738    5.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.3202    6.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    1.2151    5.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3897    4.2110    8.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    4.5187    6.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    5.9306    8.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    5.0576   10.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2815    2.8269    8.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0779    3.8698    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0028044 (glinuside F lotoideside C)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.440  -6.509  -5.620  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.144  -5.122  -5.029  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.198  -4.125  -5.518  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.891  -4.740  -5.601  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.997  -5.189  -3.483  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.183  -5.909  -2.783  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.416  -5.201  -1.437  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.159  -4.332  -1.213  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.064  -5.270  -0.644  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.442  -3.066  -0.346  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.855  -3.370   1.103  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.324  -2.122   1.859  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.312  -0.950   1.797  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.648   0.279   2.761  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.035   0.898   2.453  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.700  -0.262   4.220  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.746   0.816   5.292  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.562   1.775   5.198  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.723   2.795   6.203  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.316   2.374   7.512  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.056   2.698   7.749  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.327   4.103   7.771  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.519   4.857   8.802  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.108   4.453  10.117  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.009   4.548   8.602  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.493   5.194   7.419  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.238   3.027   8.565  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.003   2.456   9.860  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.423   2.438   3.782  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.045   3.158   3.807  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.489   3.532   3.568  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.453   1.319   2.655  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.284   1.789   1.169  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.219   2.736   1.041  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.290   3.543  -0.145  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.343   4.515  -0.045  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.944   5.718   0.606  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.122   6.471  -0.202  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.456   7.466  -1.060  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.922   5.516  -1.092  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.211   6.082  -1.387  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.100   4.172  -0.398  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.916   3.316  -1.217  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.920   0.567   0.296  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.948  -0.594   0.304  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.195  -0.073  -0.477  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.342  -1.938  -0.420  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.022  -2.386   0.282  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.957  -1.681  -1.915  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.681  -2.942  -2.778  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.517  -2.542  -4.148  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.767  -1.957  -4.437  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.789  -2.941  -4.311  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.084  -2.419  -4.616  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.159  -1.899  -6.051  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.433  -1.305  -6.302  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.058  -0.866  -6.287  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.055  -0.484  -7.672  0.00  0.00           O+0
HETATM   59  C   UNK     0       0.699  -1.436  -5.887  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.298  -0.412  -6.032  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.904  -3.869  -2.677  0.00  0.00           C+0
HETATM   62  H   UNK     0      -1.693  -7.239  -5.288  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.379  -6.486  -6.715  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.433  -6.878  -5.347  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.191  -4.343  -5.113  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.266  -4.143  -6.612  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.932  -3.096  -5.258  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.596  -3.946  -5.118  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.078  -5.758  -3.282  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.108  -5.873  -3.366  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.938  -6.966  -2.628  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.316  -4.578  -1.517  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.594  -5.919  -0.629  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.053  -4.977  -0.925  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.173  -6.299  -1.008  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.110  -5.342   0.446  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.341  -2.641  -0.811  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.033  -3.825   1.664  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.671  -4.102   1.114  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.499  -2.427   2.895  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.298  -1.823   1.461  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.391  -1.354   2.236  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.741   0.160   2.068  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.520   1.311   3.340  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.993   1.719   1.738  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.582  -0.899   4.360  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.825  -0.896   4.412  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.688   1.374   5.270  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.754   0.320   6.269  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.638   1.215   5.403  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.392   1.287   7.624  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.390   4.211   8.013  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.174   4.519   6.771  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.325   5.931   8.702  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.539   5.058  10.749  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.567   4.965   9.449  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.333   4.591   6.662  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.281   2.827   8.296  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.072   2.670  10.090  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.084   3.748   4.718  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.078   3.870   2.991  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.781   2.439   3.767  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.499   3.183   3.784  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.477   3.910   2.542  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.311   4.393   4.223  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.542   0.735   2.872  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.203   2.265   0.820  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.539   2.913  -1.004  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.561   5.472   1.601  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.839   6.333   0.741  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.779   7.019   0.483  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.041   8.027  -0.519  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.433   5.373  -2.064  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.022   6.937  -1.820  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.650   4.297   0.544  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.663   3.883  -1.499  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.061   0.232   0.647  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.744   0.879  -0.739  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.039  -0.764  -0.466  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.575   0.869  -0.088  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.964   0.147  -1.522  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.486  -3.186  -0.252  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.168  -2.739   1.304  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.723  -1.588   0.314  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.086  -1.017  -1.945  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.746  -1.128  -2.432  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.222  -3.464  -2.450  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.953  -1.121  -3.755  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.816  -3.221  -4.473  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.344  -1.634  -3.893  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.040  -2.731  -6.756  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.345  -0.874  -7.176  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.270   0.055  -5.728  0.00  0.00           H+0
HETATM  134  H   UNK     0       1.225   0.020  -7.795  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.418  -2.242  -6.576  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.124  -0.806  -5.687  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.767  -3.262  -2.996  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    5    4    1    3                                             
CONECT    3    2   65   66   67                                             
CONECT    4    2   68                                                       
CONECT    5   61    6    2   69                                             
CONECT    6    5    7   70   71                                             
CONECT    7    6    8   72   73                                             
CONECT    8    7   10   61    9                                             
CONECT    9    8   74   75   76                                             
CONECT   10   11   47    8   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13   80   81                                             
CONECT   13   45   14   82   12                                             
CONECT   14   16   15   13   32                                             
CONECT   15   14   83   84   85                                             
CONECT   16   14   17   86   87                                             
CONECT   17   16   18   88   89                                             
CONECT   18   17   29   19   90                                             
CONECT   19   20   18                                                       
CONECT   20   27   21   19   91                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   92   93                                             
CONECT   23   25   22   24   94                                             
CONECT   24   23   95                                                       
CONECT   25   23   27   26   96                                             
CONECT   26   25   97                                                       
CONECT   27   25   20   28   98                                             
CONECT   28   27   99                                                       
CONECT   29   32   18   30   31                                             
CONECT   30   29  100  101  102                                             
CONECT   31   29  103  104  105                                             
CONECT   32   29   14   33  106                                             
CONECT   33   32   44   34  107                                             
CONECT   34   35   33                                                       
CONECT   35   42   36   34  108                                             
CONECT   36   35   37                                                       
CONECT   37   36   38  109  110                                             
CONECT   38   37   40   39  111                                             
CONECT   39   38  112                                                       
CONECT   40   41   38   42  113                                             
CONECT   41   40  114                                                       
CONECT   42   35   43   40  115                                             
CONECT   43   42  116                                                       
CONECT   44   45   33  117  118                                             
CONECT   45   47   44   13   46                                             
CONECT   46   45  119  120  121                                             
CONECT   47   45   10   48   49                                             
CONECT   48   47  122  123  124                                             
CONECT   49   47   50  125  126                                             
CONECT   50   49   61   51  127                                             
CONECT   51   52   50                                                       
CONECT   52   59   53   51  128                                             
CONECT   53   52   54                                                       
CONECT   54   53   55  129  130                                             
CONECT   55   57   54   56  131                                             
CONECT   56   55  132                                                       
CONECT   57   58   55   59  133                                             
CONECT   58   57  134                                                       
CONECT   59   57   52   60  135                                             
CONECT   60   59  136                                                       
CONECT   61    5  137   50    8                                             
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   12                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   17                                                            
CONECT   90   18                                                            
CONECT   91   20                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   35                                                            
CONECT  109   37                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   46                                                            
CONECT  120   46                                                            
CONECT  121   46                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   48                                                            
CONECT  125   49                                                            
CONECT  126   49                                                            
CONECT  127   50                                                            
CONECT  128   52                                                            
CONECT  129   54                                                            
CONECT  130   54                                                            
CONECT  131   55                                                            
CONECT  132   56                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  288    0
END
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3D PDB for NP0028044 (glinuside F lotoideside C)

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SMILES for NP0028044 (glinuside F lotoideside C)
[H]O[C@@]1([H])C([H])([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[C@@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]23[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0028044 (glinuside F lotoideside C)
InChI=1S/C45H76O16/c1-40(2)28(61-39-35(54)32(51)23(48)19-58-39)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)24(59-37-33(52)30(49)21(46)17-56-37)15-44(26,7)45(27,8)16-25(36(40)43)60-38-34(53)31(50)22(47)18-57-38/h20-39,46-55H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44-,45-/m1/s1
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SynonymsNot Available
Chemical FormulaC45H76O16
Average Mass873.0870 Da
Monoisotopic Mass872.51334 Da
IUPAC Name(2R,3S,4R,5S)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4,20-bis({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxane-3,4,5-triol
Traditional Name(2R,3S,4R,5S)-2-{[(1R,2R,4S,5S,6R,9R,10R,13R,14R,17S,19R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4,20-bis({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]6([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])[C@@]([H])(O[C@@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]23[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H76O16/c1-40(2)28(61-39-35(54)32(51)23(48)19-58-39)12-14-43(6)27-10-9-26-42(5)13-11-20(41(3,4)55)29(42)24(59-37-33(52)30(49)21(46)17-56-37)15-44(26,7)45(27,8)16-25(36(40)43)60-38-34(53)31(50)22(47)18-57-38/h20-39,46-55H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44-,45-/m1/s1
InChI KeyLULHEQKFIYRKMT-ILPFTZQSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glinus lotoidesJEOL database
    • Endale, A., et al, J. Nat. Prod. 68, 443 (2005)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.84ALOGPS
logP0.36ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.78ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area257.68 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity215.43 m³·mol⁻¹ChemAxon
Polarizability95.63 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Endale, A., et al. (2005). Endale, A., et al, J. Nat. Prod. 68, 443 (2005). J. Nat. Prod..