NP-MRD: Showing NP-Card for 1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside (NP0030720)

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Record Information

Version

2.0

Created at

2021-06-19 21:59:55 UTC

Updated at

2021-06-29 23:58:52 UTC

NP-MRD ID

NP0030720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside

Provided By

JEOL Database JEOL Logo

Description

1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside is found in Combretum imberbe. 1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside was first documented in 2003 (Katerere, D. R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123593D          

108113  0  0  0  0            999 V2000
   -7.1999    2.1353    5.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    0.6886    5.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871   -0.2226    6.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.5216    5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.8258    5.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5879   -0.6988    4.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8576   -0.0871    6.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -1.9623    4.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.6250    3.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4217   -1.8267    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.7952    1.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0016   -0.9039    0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5474    0.4930    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.8766    0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3934    0.0650    0.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8772   -0.2274    0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3617   -0.0424   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789    1.4884   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.8022   -1.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8134   -0.5557   -3.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2955   -0.6348   -3.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.6803   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.7427   -2.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2012   -2.1854   -3.0984 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5422   -2.2276   -3.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2959   -2.3331   -5.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3112   -3.4705   -3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -3.5048   -2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -4.6235   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -0.9578   -3.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1666   -0.4121   -2.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6997    0.0601   -1.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6086    1.5601   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -0.1174   -0.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9112    0.1988   -0.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8721   -0.6484   -0.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9760   -2.1109   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.6841   -1.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7579    0.6738   -1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.8132   -2.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230   -2.8715   -2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5088   -1.4617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9037   -1.5814   -0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5893   -0.6496   -1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -2.9363    3.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6397   -3.6501    2.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -1.6450    4.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1340   -2.0506    4.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696    2.4956    4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    2.7159    6.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1231    2.2537    6.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -1.3213    6.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.0268    4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.0081    5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.9106    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -0.7236    6.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -3.5726    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.4022    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -2.8195    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.2188    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.8998    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    0.4507    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.8889    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    1.1175    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.0828    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.2562    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.4061    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.7352   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.9172   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.0493   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.8609   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.2776   -3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.4361   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.6470   -4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -0.2675   -3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.7706   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -2.6857   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.4560   -5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -3.2157   -5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431   -2.4144   -5.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691   -5.3169   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -0.1699   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -1.1644   -3.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.4121   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.1977   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    2.1732   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7331   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.9384   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   -1.1380   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.5363    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.2685   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    0.0514    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -2.5437   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -2.1687    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.7916   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    1.5075   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.6709   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    0.9257   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.3803   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -3.4448   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -2.9890   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -3.3318   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -2.1820   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.3036   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -3.5854    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -3.5761    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891   -1.0423    3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -1.5305    5.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  5  4  1  0  0  0  0
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M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -7.1999    2.1353    5.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    0.6886    5.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871   -0.2226    6.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.5216    5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.8258    5.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5879   -0.6988    4.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8576   -0.0871    6.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -1.9623    4.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.6250    3.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4217   -1.8267    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.7952    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.9039    0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5474    0.4930    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.8766    0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3934    0.0650    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.2274    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.0424   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789    1.4884   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.8022   -1.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8134   -0.5557   -3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.6348   -3.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.6803   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.7427   -2.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2012   -2.1854   -3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -2.2276   -3.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2959   -2.3331   -5.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3112   -3.4705   -3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -3.5048   -2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -4.6235   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -0.9578   -3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -0.4121   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    0.0601   -1.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123593D          

108113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O10/c1-20-30(48-21(2)39)28(42)29(43)31(47-20)46-19-35(5)24-11-12-37(7)25(38(24,8)27(41)17-26(35)40)10-9-22-23-18-34(4,32(44)45)14-13-33(23,3)15-16-36(22,37)6/h9,20,23-31,40-43H,10-19H2,1-8H3,(H,44,45)/t20-,23+,24+,25+,26+,27+,28-,29-,30-,31+,33-,34-,35+,36-,37-,38+/m1/s1

> <INCHI_KEY>
QIGMTEXRXCSXEZ-BWJGIGAHSA-N

> <FORMULA>
C38H60O10

> <MOLECULAR_WEIGHT>
676.888

> <EXACT_MASS>
676.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.85830733804832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.727656934999998

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.26864226047972

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6154161173717645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9705145873504053

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
176.8922

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -7.1999    2.1353    5.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    0.6886    5.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871   -0.2226    6.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.5216    5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.8258    5.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5879   -0.6988    4.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8576   -0.0871    6.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -1.9623    4.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.6250    3.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4217   -1.8267    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.7952    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.9039    0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5474    0.4930    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -0.8766    0.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3934    0.0650    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.2274    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -0.0424   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3789    1.4884   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.8022   -1.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8134   -0.5557   -3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.6348   -3.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.6803   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -0.7427   -2.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2012   -2.1854   -3.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -2.2276   -3.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2959   -2.3331   -5.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3112   -3.4705   -3.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -3.5048   -2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -4.6235   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -0.9578   -3.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1666   -0.4121   -2.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6997    0.0601   -1.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6086    1.5601   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694   -0.1174   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112    0.1988   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8721   -0.6484   -0.9378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9760   -2.1109   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.6841   -1.4600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7579    0.6738   -1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -1.8132   -2.2520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1230   -2.8715   -2.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -2.5088   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -1.5814   -0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5893   -0.6496   -1.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -2.9363    3.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6397   -3.6501    2.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -1.6450    4.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1340   -2.0506    4.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3696    2.4956    4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    2.7159    6.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1231    2.2537    6.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532   -1.3213    6.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.0268    4.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.0081    5.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.9106    6.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -0.7236    6.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -3.5726    3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.4022    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -2.8195    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.2188    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.8998    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    0.4507    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.8889    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    1.1175    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.0828    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.2562    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.4061    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    1.7352   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.9172   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.0493   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -1.8609   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.2776   -3.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054    0.4361   -3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.6470   -4.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430   -0.2675   -3.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -2.7706   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335   -2.6857   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.4560   -5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -3.2157   -5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2431   -2.4144   -5.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691   -5.3169   -3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1455   -0.1699   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -1.1644   -3.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.4121   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -1.1977   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    2.1732   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7331   -3.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.9384   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6025   -1.1380   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156    0.5363    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    1.2685   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    0.0514    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -2.5437   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -2.1687    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -2.7916   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    1.5075   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    0.6709   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    0.9257   -2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -1.3803   -3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -3.4448   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -2.9890   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -3.3318   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -2.1820   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.3036   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -3.5854    4.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997   -3.5761    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8891   -1.0423    3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4448   -1.5305    5.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 22 36  1  0
 42 43  1  0
  9 45  1  0
 45 47  1  0
 22 23  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 23 32  1  0
 47  5  1  0
 42 40  1  0
 43 12  1  0
 12 14  1  0
 38 40  1  0
 38 14  1  0
 23 24  1  0
 32 31  1  0
 31 30  1  0
 30 25  1  0
 25 24  1  0
  5  6  1  0
 43 44  1  0
  6  8  1  0
 12 13  1  1
  8  9  1  0
 38 39  1  6
 17 18  1  6
 38 19  1  0
 23 75  1  6
 14 15  1  0
 32 33  1  6
 15 16  1  0
 25 26  1  0
 16 17  1  0
 40 41  1  0
 19 17  1  0
 12 11  1  0
 45 46  1  0
 36 37  1  1
  5  4  1  0
 25 27  1  1
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 27 29  1  0
 27 28  2  0
 10 11  1  0
 19 20  1  0
  4  2  1  0
 17 36  1  0
  2  1  1  0
 22 21  2  0
  2  3  2  0
  6  7  1  0
  9 10  1  0
 46106  1  0
  9 57  1  6
  5 52  1  1
 47107  1  6
 48108  1  0
 45105  1  1
  7 54  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  6
 42101  1  0
 42102  1  0
 43103  1  1
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 14 63  1  1
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 19 71  1  1
 21 74  1  0
 20 72  1  0
 20 73  1  0
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 35 92  1  0
 34 89  1  0
 34 90  1  0
 31 84  1  0
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 30 83  1  0
 24 76  1  0
 24 77  1  0
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 13 60  1  0
 13 61  1  0
 13 62  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 41100  1  0
 11 58  1  0
 11 59  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 29 81  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
M  END

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      -7.200   2.135   5.897  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.818   0.689   5.865  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.487  -0.223   6.332  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.635   0.522   5.221  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.101  -0.826   5.164  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.588  -0.699   4.886  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.858  -0.087   6.080  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.969  -1.962   4.619  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.540  -2.625   3.487  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.422  -1.827   2.305  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.082  -1.795   1.809  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.002  -0.904   0.521  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.547   0.493   0.900  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.477  -0.877   0.076  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.393   0.065   0.934  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.877  -0.227   0.729  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.362  -0.042  -0.731  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.379   1.488  -1.028  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.381  -0.802  -1.710  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.813  -0.556  -3.172  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.296  -0.635  -3.395  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.242  -0.680  -2.434  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.709  -0.743  -2.870  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.201  -2.185  -3.098  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.542  -2.228  -3.878  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.296  -2.333  -5.394  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.311  -3.470  -3.431  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.382  -3.505  -2.847  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.675  -4.624  -3.722  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.393  -0.958  -3.611  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.167  -0.412  -2.201  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.700   0.060  -1.974  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.609   1.560  -2.351  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.369  -0.117  -0.475  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.911   0.199  -0.143  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.872  -0.648  -0.938  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.976  -2.111  -0.410  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.200  -0.684  -1.460  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.758   0.674  -1.961  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.987  -1.813  -2.252  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.123  -2.872  -2.684  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.105  -2.509  -1.462  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.904  -1.581  -0.562  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.589  -0.650  -1.395  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.016  -2.936   3.775  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.640  -3.650   2.698  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.791  -1.645   4.055  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.134  -2.051   4.390  0.00  0.00           O+0
HETATM   49  H   UNK     0      -7.370   2.496   4.879  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.413   2.716   6.385  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.123   2.254   6.471  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.253  -1.321   6.133  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.421  -0.027   4.035  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.785  -0.008   5.870  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.237   0.911   6.320  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.957  -0.724   6.966  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.010  -3.573   3.333  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.427  -1.402   2.594  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.763  -2.820   1.579  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.434   1.219   0.092  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.039   0.900   1.781  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.615   0.451   1.147  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.099  -1.889   0.294  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.179   1.117   0.727  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.180  -0.083   1.998  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.035  -1.256   1.064  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.460   0.406   1.409  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.923   1.735  -1.944  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.387   1.917  -1.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.847   2.049  -0.211  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.581  -1.861  -1.512  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.333  -1.278  -3.840  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.505   0.436  -3.516  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.592  -0.647  -4.442  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.743  -0.268  -3.863  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.441  -2.771  -3.633  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.333  -2.686  -2.133  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.761  -1.456  -5.774  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.699  -3.216  -5.649  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.243  -2.414  -5.940  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.269  -5.317  -3.366  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.146  -0.170  -4.334  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.460  -1.164  -3.753  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.866   0.412  -2.011  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.433  -1.198  -1.482  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.223   2.173  -1.682  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.964   1.733  -3.373  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.583   1.938  -2.301  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.603  -1.138  -0.151  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.016   0.536   0.126  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.773   1.268  -0.315  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.764   0.051   0.934  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.965  -2.544  -0.570  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.817  -2.169   0.671  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.272  -2.792  -0.895  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.526   1.508  -1.301  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.843   0.671  -2.053  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.401   0.926  -2.962  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.407  -1.380  -3.169  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.640  -3.445  -3.276  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.778  -2.989  -2.186  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.688  -3.332  -0.866  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.691  -2.182  -0.091  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.339  -0.304  -0.879  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.081  -3.585   4.657  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.600  -3.576   2.876  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.889  -1.042   3.144  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.445  -1.531   5.161  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   47    6    4   52                                             
CONECT    6    5    8    7   53                                             
CONECT    7    6   54   55   56                                             
CONECT    8    6    9                                                       
CONECT    9   45    8   10   57                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   58   59                                             
CONECT   12   43   14   13   11                                             
CONECT   13   12   60   61   62                                             
CONECT   14   12   38   15   63                                             
CONECT   15   14   16   64   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   18   16   19   36                                             
CONECT   18   17   68   69   70                                             
CONECT   19   38   17   20   71                                             
CONECT   20   21   19   72   73                                             
CONECT   21   20   22   74                                                  
CONECT   22   36   23   21                                                  
CONECT   23   22   32   24   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   30   24   26   27                                             
CONECT   26   25   78   79   80                                             
CONECT   27   25   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   81                                                       
CONECT   30   31   25   82   83                                             
CONECT   31   32   30   84   85                                             
CONECT   32   34   23   31   33                                             
CONECT   33   32   86   87   88                                             
CONECT   34   35   32   89   90                                             
CONECT   35   36   34   91   92                                             
CONECT   36   22   35   37   17                                             
CONECT   37   36   93   94   95                                             
CONECT   38   40   14   39   19                                             
CONECT   39   38   96   97   98                                             
CONECT   40   42   38   41   99                                             
CONECT   41   40  100                                                       
CONECT   42   43   40  101  102                                             
CONECT   43   42   12   44  103                                             
CONECT   44   43  104                                                       
CONECT   45    9   47   46  105                                             
CONECT   46   45  106                                                       
CONECT   47   45    5   48  107                                             
CONECT   48   47  108                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   37                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -7.1999    2.1353    5.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8183    0.6886    5.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4871   -0.2226    6.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.5216    5.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005   -0.8258    5.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5879   -0.6988    4.8864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8576   -0.0871    6.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -1.9623    4.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.6250    3.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4217   -1.8267    2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -1.7952    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -0.9039    0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5474    0.4930    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀O₁₀

Average Mass

676.8880 Da

Monoisotopic Mass

676.41865 Da

IUPAC Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bS,14bR)-9-({[(2S,3R,4R,5S,6R)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H60O10/c1-20-30(48-21(2)39)28(42)29(43)31(47-20)46-19-35(5)24-11-12-37(7)25(38(24,8)27(41)17-26(35)40)10-9-22-23-18-34(4,32(44)45)14-13-33(23,3)15-16-36(22,37)6/h9,20,23-31,40-43H,10-19H2,1-8H3,(H,44,45)/t20-,23+,24+,25+,26+,27+,28-,29-,30-,31+,33-,34-,35+,36-,37-,38+/m1/s1

InChI Key

QIGMTEXRXCSXEZ-BWJGIGAHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Combretum imberbe	JEOL database	Katerere, D. R., et al., Phytochemistry 63, 81 (2003)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.26	ALOGPS
logP	3.73	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.89 m³·mol⁻¹	ChemAxon
Polarizability	75.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Katerere, D. R., et al. (2003). Katerere, D. R., et al., Phytochemistry 63, 81 (2003) . Phytochem..

Showing NP-Card for 1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside (NP0030720)

MOL for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

3D MOL for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

3D SDF for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

3D-SDF for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

PDB for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

3D PDB for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

SMILES for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

INCHI for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

Structure for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)

3D Structure for NP0030720 (1alpha,3beta-hydroxyimberbic acid-23-O-alpha-L-4-acetylrhamnopyranoside)