NP-MRD: Showing NP-Card for 23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid (NP0034607)

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Record Information

Version

1.0

Created at

2021-06-20 18:17:19 UTC

Updated at

2021-06-30 00:05:07 UTC

NP-MRD ID

NP0034607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid

Provided By

JEOL Database JEOL Logo

Description

23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid is found in Combretum sundaicum , Lantana camara. It was first documented in 2009 (Litaudon, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120173D          

113118  0  0  0  0            999 V2000
    2.7272    2.8510   -8.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    3.0240   -6.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    4.0404   -6.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.8916   -6.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    1.8831   -5.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2289    2.6261   -5.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8145    2.6298   -3.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105    3.3725   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.1766   -3.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092    0.5898   -3.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.3714   -3.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1556   -1.0395   -2.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3173   -1.0289   -1.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6741   -0.3032   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7892   -1.1533   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.1463   -1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6239    2.0397   -0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7219    1.8999    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    0.9267    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.9984    2.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    1.9842    3.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0878    1.8924    5.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3236    3.0087    6.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.5750    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.0696    5.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.1634    7.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    2.0567    5.5919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4691    1.1315    4.7302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1717    1.2442    3.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6353    2.6348    2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    0.1627    2.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5758   -0.0200    0.9787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0425   -0.2350    0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6193   -1.5826    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.4036   -4.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3359   -0.4956   -5.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -0.1304   -4.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1894    0.6308   -3.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.0850   -3.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3324   -1.1077   -2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.8928   -1.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5651   -2.2599   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.1141   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6944    0.4604    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -0.1850    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.2250    3.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.9918    2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.4167   -1.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5597    2.2944   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.1517   -2.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6545    0.7428   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    2.6944   -8.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    3.7543   -8.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    2.0064   -8.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    2.4208   -4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    2.2218   -5.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    3.6640   -5.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.1848   -3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    4.2552   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -0.4815   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.7925   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    1.0289   -4.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.8894   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.5543   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.6659   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -2.0779   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.5732   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.5726   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.0341   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.5713   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.6070   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    3.0841   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    1.9135   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    2.7250    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.0126    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    3.0153    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.7792    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    2.9141    5.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    2.9707    7.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    3.9997    5.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.6571    7.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    3.0968    5.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    1.8802    6.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3512    4.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.0968    5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    2.7570    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    3.4596    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.7779    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.4039    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.8011    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -0.8771    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.8501    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.4495    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -1.6578    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.7173    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -0.5570   -6.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.1259   -5.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.5228   -5.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -0.0392   -5.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -1.1918   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1867   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.5144   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -2.9636   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -2.6831   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.2100    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.2781    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.3086    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.0954    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -0.2539    4.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    1.9461   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    2.4243    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    2.0871   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    1.3555   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 45 47  2  0  0  0  0
 48 50  1  0  0  0  0
 45 46  1  0  0  0  0
 50 39  1  0  0  0  0
 16 17  1  0  0  0  0
 14 33  1  0  0  0  0
 19 18  2  0  0  0  0
 18 17  1  0  0  0  0
 19 33  1  0  0  0  0
 39 40  1  0  0  0  0
  4  2  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 20 29  1  0  0  0  0
 41 43  1  0  0  0  0
  2  3  2  0  0  0  0
  6  5  1  0  0  0  0
 39 38  1  0  0  0  0
 20 21  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 21  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
 33 34  1  1  0  0  0
  5 35  1  0  0  0  0
 22 24  1  1  0  0  0
  5  4  1  0  0  0  0
 35 11  1  0  0  0  0
 35 36  1  6  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 14 15  1  6  0  0  0
 48 49  1  0  0  0  0
 29 30  1  6  0  0  0
 22 23  1  0  0  0  0
 44 45  1  0  0  0  0
 24 25  2  0  0  0  0
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  9 16  1  0  0  0  0
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 51113  1  0  0  0  0
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 48110  1  6  0  0  0
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  6 56  1  0  0  0  0
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 37 99  1  0  0  0  0
 37100  1  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
    2.7272    2.8510   -8.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    3.0240   -6.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    4.0404   -6.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.8916   -6.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    1.8831   -5.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2289    2.6261   -5.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    2.6298   -3.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105    3.3725   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.1766   -3.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092    0.5898   -3.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.3714   -3.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1556   -1.0395   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.0289   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.3032   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7892   -1.1533   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.1463   -1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6239    2.0397   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.8999    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    0.9267    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.9984    2.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    1.9842    3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    1.8924    5.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3236    3.0087    6.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.5750    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.0696    5.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.1634    7.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    2.0567    5.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120173D          

113118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0034607

> <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])(OC(=O)C([H])([H])[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/C40H62O11/c1-21-32(51-23(3)42)30(44)31(45)33(49-21)48-20-37(6)26-12-13-39(8)27(40(26,9)28(43)18-29(37)50-22(2)41)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25+,26-,27+,28-,29-,30-,31+,32-,33+,35+,36+,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
GFQLRNSCHRAJRZ-LZMWWXTFSA-N

> <FORMULA>
C40H62O11

> <MOLECULAR_WEIGHT>
718.925

> <EXACT_MASS>
718.429212816

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.24208256763701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bR,14bS)-10-(acetyloxy)-9-({[(2R,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-12-hydroxy-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>
4.82

> <JCHEM_LOGP>
4.168782345333333

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.27092798057382

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615416117423462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.971224521849556

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
186.04370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bR,14bS)-10-(acetyloxy)-9-({[(2R,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-12-hydroxy-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

113118  0  0  0  0  0  0  0  0999 V2000
    2.7272    2.8510   -8.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    3.0240   -6.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    4.0404   -6.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.8916   -6.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    1.8831   -5.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2289    2.6261   -5.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    2.6298   -3.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1105    3.3725   -2.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    1.1766   -3.0682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2092    0.5898   -3.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.3714   -3.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1556   -1.0395   -2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173   -1.0289   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.3032   -0.8661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7892   -1.1533   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    1.1463   -1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6239    2.0397   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.8999    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    0.9267    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.9984    2.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7911    1.9842    3.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    1.8924    5.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3236    3.0087    6.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.5750    5.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.0696    5.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.1634    7.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    2.0567    5.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    1.1315    4.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    1.2442    3.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6353    2.6348    2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856    0.1627    2.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.0200    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.2350    0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6193   -1.5826    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    0.4036   -4.5950 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3359   -0.4956   -5.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -0.1304   -4.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.6308   -3.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    0.0850   -3.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3324   -1.1077   -2.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.8928   -1.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5651   -2.2599   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.1141   -0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6944    0.4604    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -0.1850    2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.2250    3.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.9918    2.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.4167   -1.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5597    2.2944   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    1.1517   -2.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6545    0.7428   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    2.6944   -8.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    3.7543   -8.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    2.0064   -8.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    2.4208   -4.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    2.2218   -5.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    3.6640   -5.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.1848   -3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    4.2552   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -0.4815   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.7925   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    1.0289   -4.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.8894   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -1.5543   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -1.6659   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -2.0779   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -0.5732   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.5726   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.0341   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.5713   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.6070   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    3.0841   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    1.9135   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    2.7250    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.0126    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    3.0153    3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    1.7792    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582    2.9141    5.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6262    3.9997    5.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -0.6571    7.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948    3.0968    5.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    1.8802    6.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268    1.3512    4.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089    0.0968    5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    2.7570    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    3.4596    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    2.7779    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.4039    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.8011    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -0.8771    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204    0.8501    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -2.4495    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -1.6578    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -1.7173    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -0.5570   -6.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.1259   -5.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.5228   -5.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -0.0392   -5.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -1.1918   -4.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1867   -4.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -0.5144   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -2.9636   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -2.6831   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.2100    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.2781    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686    1.3086    3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -0.0954    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -0.2539    4.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    1.9461   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    2.4243    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041    2.0871   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    1.3555   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 16 14  1  0
 45 47  2  0
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 45 46  1  0
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 16 17  1  0
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 18 17  1  0
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 39 40  1  0
  4  2  1  0
 40 41  1  0
  2  1  1  0
 19 20  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 20 29  1  0
 41 43  1  0
  2  3  2  0
  6  5  1  0
 39 38  1  0
 20 21  1  0
 29 28  1  0
 28 27  1  0
 27 22  1  0
 22 21  1  0
  7  8  1  0
  6  7  1  0
 33 34  1  1
  5 35  1  0
 22 24  1  1
  5  4  1  0
 35 11  1  0
 35 36  1  6
  9  7  1  0
  9 10  1  6
  9 11  1  0
 14 15  1  6
 48 49  1  0
 29 30  1  6
 22 23  1  0
 44 45  1  0
 24 25  2  0
 43 48  1  0
 24 26  1  0
  9 16  1  0
 35 37  1  0
 37 38  1  0
 43 44  1  0
 50 51  1  0
 41 42  1  0
 51113  1  0
 43106  1  1
 39101  1  6
 42103  1  0
 42104  1  0
 42105  1  0
 41102  1  6
 50112  1  6
 48110  1  6
 49111  1  0
 46107  1  0
 46108  1  0
 46109  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  6 56  1  0
  6 57  1  0
  5 55  1  1
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 11 63  1  1
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 12 65  1  0
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 31 89  1  0
 31 90  1  0
 20 75  1  1
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 28 85  1  0
 27 82  1  0
 27 83  1  0
 21 76  1  0
 21 77  1  0
  8 59  1  0
 34 93  1  0
 34 94  1  0
 34 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 26 81  1  0
 37 99  1  0
 37100  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.727   2.851  -8.275  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.241   3.024  -6.869  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.391   4.040  -6.207  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.606   1.892  -6.459  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.111   1.883  -5.098  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.229   2.626  -5.051  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.815   2.630  -3.632  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.111   3.373  -2.841  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.061   1.177  -3.068  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.209   0.590  -3.940  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290   0.371  -3.185  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.156  -1.040  -2.578  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.317  -1.029  -1.117  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.674  -0.303  -0.866  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.789  -1.153  -1.543  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.540   1.146  -1.511  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.624   2.040  -0.632  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.722   1.900   0.842  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.375   0.927   1.486  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.650   0.998   2.990  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.791   1.984   3.819  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.088   1.892   5.337  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.324   3.009   6.070  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.540   0.575   5.888  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.390  -0.070   5.427  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.134   0.163   7.023  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.603   2.057   5.592  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.469   1.131   4.730  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.172   1.244   3.214  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.635   2.635   2.708  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.986   0.163   2.456  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.576  -0.020   0.979  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.042  -0.235   0.737  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.619  -1.583   1.402  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.016   0.404  -4.595  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.336  -0.496  -5.652  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.485  -0.130  -4.458  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.189   0.631  -3.477  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.467   0.085  -3.151  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.332  -1.108  -2.371  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.704  -0.893  -1.103  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.565  -2.260  -0.442  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.474   0.114  -0.233  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.694   0.460   0.940  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.994  -0.185   2.100  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.033   0.225   3.173  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.898  -0.992   2.250  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.676   1.417  -1.022  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.560   2.294  -0.295  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.286   1.152  -2.400  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.654   0.743  -2.239  0.00  0.00           O+0
HETATM   52  H   UNK     0       1.878   2.694  -8.945  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.258   3.754  -8.589  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.419   2.006  -8.327  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.829   2.421  -4.465  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.915   2.222  -5.800  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.066   3.664  -5.369  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.760   3.185  -3.624  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.216   4.255  -3.240  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.116  -0.482  -4.111  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.188   0.793  -3.492  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.276   1.029  -4.936  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.993   0.889  -2.523  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.120  -1.554  -2.595  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.506  -1.666  -3.182  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.381  -2.078  -0.804  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.465  -0.573  -0.498  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.506  -1.573  -2.506  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.050  -2.034  -0.949  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.705  -0.571  -1.686  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.538   1.607  -1.476  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.893   3.084  -0.829  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.434   1.914  -0.874  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.273   2.725   1.388  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.400   0.013   3.398  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.961   3.015   3.487  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.272   1.779   3.634  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.758   2.914   5.919  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.505   2.971   7.150  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.626   4.000   5.714  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.653  -0.657   7.260  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.895   3.097   5.400  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.845   1.880   6.647  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.527   1.351   4.924  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.309   0.097   5.061  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.486   2.757   1.631  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.110   3.460   3.197  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.705   2.778   2.902  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.056   0.404   2.495  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.890  -0.801   2.971  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.149  -0.877   0.608  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.920   0.850   0.406  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.974  -2.450   0.837  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.529  -1.658   1.491  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.019  -1.717   2.411  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.937  -0.557  -6.566  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.645  -0.126  -5.952  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.217  -1.523  -5.294  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.018  -0.039  -5.413  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.488  -1.192  -4.188  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.001  -0.187  -4.069  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.692  -0.514  -1.269  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.074  -2.964  -1.124  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.548  -2.683  -0.209  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.973  -2.210   0.476  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.458  -0.278   0.052  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.069   1.309   3.312  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.023  -0.095   2.904  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.314  -0.254   4.115  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.721   1.946  -1.127  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.151   2.424   0.581  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.304   2.087  -2.971  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.019   1.355  -1.568  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   35    4   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7    8    6    9   58                                             
CONECT    8    7   59                                                       
CONECT    9    7   10   11   16                                             
CONECT   10    9   60   61   62                                             
CONECT   11   12   35    9   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   16   33   15                                             
CONECT   15   14   68   69   70                                             
CONECT   16   14   17    9   71                                             
CONECT   17   16   18   72   73                                             
CONECT   18   19   17   74                                                  
CONECT   19   18   33   20                                                  
CONECT   20   19   29   21   75                                             
CONECT   21   20   22   76   77                                             
CONECT   22   27   21   24   23                                             
CONECT   23   22   78   79   80                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   81                                                       
CONECT   27   28   22   82   83                                             
CONECT   28   29   27   84   85                                             
CONECT   29   31   20   28   30                                             
CONECT   30   29   86   87   88                                             
CONECT   31   32   29   89   90                                             
CONECT   32   33   31   91   92                                             
CONECT   33   14   19   32   34                                             
CONECT   34   33   93   94   95                                             
CONECT   35    5   11   36   37                                             
CONECT   36   35   96   97   98                                             
CONECT   37   35   38   99  100                                             
CONECT   38   39   37                                                       
CONECT   39   50   40   38  101                                             
CONECT   40   39   41                                                       
CONECT   41   40   43   42  102                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41   48   44  106                                             
CONECT   44   45   43                                                       
CONECT   45   47   46   44                                                  
CONECT   46   45  107  108  109                                             
CONECT   47   45                                                            
CONECT   48   50   49   43  110                                             
CONECT   49   48  111                                                       
CONECT   50   48   39   51  112                                             
CONECT   51   50  113                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   39                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  236    0
END

RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
    2.7272    2.8510   -8.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    3.0240   -6.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    4.0404   -6.2071 O   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

C₄₀H₆₂O₁₁

Average Mass

718.9250 Da

Monoisotopic Mass

718.42921 Da

IUPAC Name

(2R,4aS,6aS,6bR,8aR,9R,10S,12S,12aR,12bR,14bS)-10-(acetyloxy)-9-({[(2R,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-12-hydroxy-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,12bR,14bS)-10-(acetyloxy)-9-({[(2R,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-12-hydroxy-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])(OC(=O)C([H])([H])[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/C40H62O11/c1-21-32(51-23(3)42)30(44)31(45)33(49-21)48-20-37(6)26-12-13-39(8)27(40(26,9)28(43)18-29(37)50-22(2)41)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25+,26-,27+,28-,29-,30-,31+,32-,33+,35+,36+,37-,38+,39+,40-/m0/s1

InChI Key

GFQLRNSCHRAJRZ-LZMWWXTFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 sundaicum , Lantana camara	JEOL database	Litaudon, M., et al, J. Nat. Prod. 72, 1314 (2009)

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	4.82	ALOGPS
logP	4.17	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.04 m³·mol⁻¹	ChemAxon
Polarizability	78.24 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

Litaudon, M., et al. (2009). Litaudon, M., et al, J. Nat. Prod. 72, 1314 (2009). J. Nat. Prod..

Showing NP-Card for 23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid (NP0034607)

MOL for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

3D MOL for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

3D SDF for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

3D-SDF for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

PDB for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

3D PDB for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

SMILES for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

INCHI for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

Structure for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)

3D Structure for NP0034607 (23-O-[alpha-L-(4'-acetylrhamnopyranosyl]-3beta-acetylimberbic acid)