NP-MRD: Showing NP-Card for (3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+ (NP0025622)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:08 UTC

Updated at

2021-06-29 23:50:41 UTC

NP-MRD ID

NP0025622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+

Provided By

JEOL Database JEOL Logo

Description

(3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+ is found in Crassostrea gigas. It was first documented in 2001 (Maoka, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

 94 96  0  0  0  0            999 V2000
    9.3476   -1.4221    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    0.0059    3.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0482    0.8175    3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    0.2527    3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    1.5921    3.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4164    2.5062    2.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9402    3.9418    3.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0410    4.7201    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    4.6508    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    3.9153    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    4.8201    3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    5.7129    3.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    5.4098    3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    6.4700    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.2985    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.8870    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    2.7536    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    2.3332    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.1990   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.7830   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.3308   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.3715   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -0.5405   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.5532   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226   -1.6673   -2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -2.7879   -3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -3.2512   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2739   -4.4225   -4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5882   -4.9208   -5.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5238   -3.8345   -5.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -5.3190   -6.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571   -4.5812   -7.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2161   -6.2765   -7.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2629   -6.9845   -6.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4881   -6.5977   -5.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5635    2.8930    5.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3954    6.2362    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    3.6150    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5384    2.1041    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    2.9832    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.5657   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    1.4748   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.4602   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -2.3458   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.1490   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.2456   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.9446   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
    9.3476   -1.4221    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    0.0059    3.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8179    0.2527    3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    1.5921    3.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119423D          

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M  END
> <DATABASE_ID>
NP0025622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(\C([H])=C(/[H])C2=C([H])\C(\OC2=O)=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C([H])=C=C2[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17-,33-,38+,39+/m0/s1

> <INCHI_KEY>
SXOGJBMNSIHZFB-PAWAGGJUSA-N

> <FORMULA>
C39H48O7

> <MOLECULAR_WEIGHT>
628.806

> <EXACT_MASS>
628.340003886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.02108423238475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
5.560847795333331

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.155572705354352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309555195984952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.204053288559618

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
190.4465000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
    9.3476   -1.4221    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    0.0059    3.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0482    0.8175    3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    0.2527    3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    1.5921    3.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4164    2.5062    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    3.9418    3.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0410    4.7201    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    4.6508    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    3.9153    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    4.8201    3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    5.7129    3.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    5.4098    3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    6.4700    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.2985    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.8870    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    2.7536    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    2.3332    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.1990   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.7830   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.3308   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.3715   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -0.5405   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.5532   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226   -1.6673   -2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -2.7879   -3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -3.2512   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2739   -4.4225   -4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5882   -4.9208   -5.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5238   -3.8345   -5.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -5.3190   -6.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571   -4.5812   -7.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2161   -6.2765   -7.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2629   -6.9845   -6.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -7.8326   -7.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4881   -6.5977   -5.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987   -6.0836   -4.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5919   -5.5913   -2.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -7.2691   -4.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -3.4141   -3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -4.4604   -4.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.6423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    2.8930    5.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1492    2.7086    5.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    3.3651    6.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876    1.5162    4.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602   -2.0864    3.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -1.6162    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -1.6111    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7166    5.7419    4.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    4.2467    4.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9199    4.1857    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.5978    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.7524    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    6.6085    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    7.4269    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    6.2362    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    3.6150    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    4.5241    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.1041    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    2.9832    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.5657   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600    1.4748   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.4602   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725   -2.3458   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.1490   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.2456   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827   -0.9446   -2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.5779   -3.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422   -5.1164   -4.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2732   -3.2260   -5.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4308   -4.8132   -7.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1596    1.9764    6.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0825    4.2659    6.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872    1.0358    3.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526    0.8471    5.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
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 14 62  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       9.348  -1.422   2.977  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.145   0.006   3.382  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.048   0.818   3.523  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.818   0.253   3.557  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.470   1.592   3.971  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.416   2.506   2.747  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.940   3.942   3.064  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.041   4.720   3.815  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.731   4.651   1.701  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.641   3.915   3.900  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.707   4.820   3.734  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.775   5.713   3.567  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.422   5.410   3.107  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.422   6.470   3.498  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.144   4.298   2.393  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.855   3.887   1.874  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.688   2.754   1.174  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.595   2.333   0.652  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.761   1.199  -0.048  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.048   0.783  -0.569  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.331  -0.331  -1.280  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.309  -1.371  -1.667  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.722  -0.541  -1.704  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.251  -1.553  -2.410  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.623  -1.667  -2.773  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.816  -2.788  -3.463  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.066  -3.251  -4.008  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.274  -4.423  -4.636  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.588  -4.921  -5.215  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.524  -3.834  -5.205  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.450  -5.319  -6.686  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.457  -4.581  -7.549  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.216  -6.277  -7.240  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.263  -6.984  -6.467  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.950  -7.833  -7.031  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.488  -6.598  -5.025  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.199  -6.084  -4.344  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.592  -5.591  -2.930  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.217  -7.269  -4.161  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.477  -3.414  -3.548  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.212  -4.460  -4.120  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.550  -2.642  -2.894  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.564   2.893   5.038  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.149   2.709   5.619  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.385   3.365   6.109  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.088   1.516   4.613  0.00  0.00           C+0
HETATM   47  H   UNK     0       8.960  -2.086   3.753  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.417  -1.616   2.855  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.848  -1.611   2.023  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.199   1.946   4.710  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.751   2.047   2.001  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.401   2.534   2.263  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.717   5.742   4.045  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.325   4.247   4.759  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.951   4.794   3.208  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.490   5.713   1.826  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.920   4.186   1.128  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.638   4.598   1.087  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.010   6.752   3.779  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.421   6.609   4.586  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.679   7.427   3.030  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.395   6.236   3.210  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.960   3.615   2.158  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.003   4.524   2.062  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.538   2.104   0.977  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.445   2.983   0.849  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.101   0.566  -0.233  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.860   1.475  -0.340  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.244  -1.460  -2.757  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.573  -2.346  -1.241  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.299  -1.149  -1.319  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.412   0.246  -1.393  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.383  -0.945  -2.515  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.911  -2.578  -3.866  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.442  -5.116  -4.752  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.273  -3.226  -5.920  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.431  -4.813  -7.248  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.611  -3.500  -7.479  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.553  -4.852  -8.606  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.137  -6.566  -8.283  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.870  -7.479  -4.494  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.277  -5.836  -5.010  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.057  -6.398  -2.351  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.720  -5.248  -2.363  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.312  -4.767  -2.971  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.840  -7.652  -5.115  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.351  -6.985  -3.553  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.705  -8.104  -3.645  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.769   3.638   6.059  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.439   2.363   4.859  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.160   1.976   6.435  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.082   4.266   6.321  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.387   1.036   3.916  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.153   0.847   5.482  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   46    4   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6   10    8    9                                             
CONECT    8    7   53   54   55                                             
CONECT    9    7   56   57   58                                             
CONECT   10   43    7   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   59                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   60   61   62                                             
CONECT   15   16   13   63                                                  
CONECT   16   15   17   64                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   69   70   71                                             
CONECT   23   21   24   72                                                  
CONECT   24   25   42   23                                                  
CONECT   25   24   26   73                                                  
CONECT   26   40   27   25                                                  
CONECT   27   26   28   74                                                  
CONECT   28   27   29   75                                                  
CONECT   29   30   31   37   28                                             
CONECT   30   29   76                                                       
CONECT   31   32   29   33                                                  
CONECT   32   31   77   78   79                                             
CONECT   33   34   31   80                                                  
CONECT   34   35   36   33                                                  
CONECT   35   34                                                            
CONECT   36   34   37   81   82                                             
CONECT   37   38   39   29   36                                             
CONECT   38   37   83   84   85                                             
CONECT   39   37   86   87   88                                             
CONECT   40   41   42   26                                                  
CONECT   41   40                                                            
CONECT   42   24   40                                                       
CONECT   43   46   10   44   45                                             
CONECT   44   43   89   90   91                                             
CONECT   45   43   92                                                       
CONECT   46    5   43   93   94                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
    9.3476   -1.4221    2.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451    0.0059    3.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0482    0.8175    3.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    0.2527    3.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704    1.5921    3.9713 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4164    2.5062    2.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    3.9418    3.0644 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0410    4.7201    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    4.6508    1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415    3.9153    3.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    4.8201    3.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    5.7129    3.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    5.4098    3.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    6.4700    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.2985    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.8870    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    2.7536    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    2.3332    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    1.1990   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.7830   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.3308   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -1.3715   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -0.5405   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514   -1.5532   -2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226   -1.6673   -2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162   -2.7879   -3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661   -3.2512   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2739   -4.4225   -4.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5882   -4.9208   -5.2152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5238   -3.8345   -5.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4504   -5.3190   -6.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571   -4.5812   -7.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2161   -6.2765   -7.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2629   -6.9845   -6.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9504   -7.8326   -7.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4881   -6.5977   -5.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1987   -6.0836   -4.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5919   -5.5913   -2.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -7.2691   -4.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766   -3.4141   -3.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -4.4604   -4.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.6423   -2.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    2.8930    5.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1492    2.7086    5.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    3.3651    6.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0876    1.5162    4.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602   -2.0864    3.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -1.6162    2.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -1.6111    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992    1.9459    4.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513    2.0469    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    2.5343    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7166    5.7419    4.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    4.2467    4.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513    4.7937    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904    5.7130    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6385    4.5978    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.7524    3.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    6.6085    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    7.4269    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    6.2362    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    3.6150    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    4.5241    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4452    2.9832    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.5657   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5725   -2.3458   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1526    0.8471    5.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 58  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(e)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetic acid	Generator

Chemical Formula

C₃₉H₄₈O₇

Average Mass

628.8060 Da

Monoisotopic Mass

628.34000 Da

IUPAC Name

(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Traditional Name

(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(\C([H])=C(/[H])C2=C([H])\C(\OC2=O)=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C([H])=C=C2[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t17-,33-,38+,39+/m0/s1

InChI Key

SXOGJBMNSIHZFB-PAWAGGJUSA-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
Crassostrea gigas	JEOL database	Maoka, T., et al, J. Nat. Prod. 64, 578 (2001)

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	6.58	ALOGPS
logP	5.56	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	74.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10214265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka, T., et al. (2001). Maoka, T., et al, J. Nat. Prod. 64, 578 (2001). J. Nat. Prod..

Showing NP-Card for (3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+ (NP0025622)

MOL for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

3D MOL for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

3D SDF for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

3D-SDF for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

PDB for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

3D PDB for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

SMILES for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

INCHI for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

Structure for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)

3D Structure for NP0025622 ((3S,5R,6R,6'S)-3,5,6'-trihydroxy-3'-oxo-6,7-didehydro-5,6-dihydro-10,11,2+)