NP-MRD: Showing NP-Card for ximaolide A (NP0033103)

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Record Information

Version

2.0

Created at

2021-06-19 23:44:35 UTC

Updated at

2021-06-30 00:02:41 UTC

NP-MRD ID

NP0033103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ximaolide A

Provided By

JEOL Database JEOL Logo

Description

ximaolide A is found in Sarcophyton tortuosum. ximaolide A was first documented in 2007 (Jia, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101443D          

111115  0  0  0  0            999 V2000
    4.5006    1.6106   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.5122   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.2399   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.7496   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1785   -1.2882    0.6788 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0354   -2.4025    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.2244    2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101443D          

111115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0033103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O8/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(46)47-9)17-25(4)13-14-35-39(7,48-35)16-15-36-40(8,49-36)21-34(37)45/h17,23-24,26,28-30,34-36,45H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39-,40-,41+/m1/s1

> <INCHI_KEY>
YHGSUJXFDCEMBD-OKUSAFJUSA-N

> <FORMULA>
C41H62O8

> <MOLECULAR_WEIGHT>
682.939

> <EXACT_MASS>
682.444468956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.11085837333906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22,27-dioxapentacyclo[16.14.0.0^{2,15}.0^{21,23}.0^{26,28}]dotriaconta-17,31-diene-2-carboxylate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
6.616869610999999

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57658671362303

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45036810572227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0206513835123303

> <JCHEM_POLAR_SURFACE_AREA>
122.80000000000001

> <JCHEM_REFRACTIVITY>
190.2954

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0^{2,15}.0^{21,23}.0^{26,28}]dotriaconta-17,31-diene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    4.5006    1.6106   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.5122   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.2399   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.7496   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.1868    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1785   -1.2882    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -2.4025    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.2244    2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -3.7983    0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2654   -4.2749    0.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2337   -4.8071    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -5.3419   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -4.7480    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -4.4065    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -3.7974    1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -4.8700    3.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212   -6.3943    3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -4.2508    4.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -2.7183    4.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -2.1456    5.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.6077    5.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0404   -0.1441    7.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.1116    4.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.2179    3.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    0.2551    3.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351    0.5827    2.2324 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4804    2.0713    2.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    3.0119    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    4.4368    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    2.5986    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    3.5314    0.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7876    2.8069    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    4.2521   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    4.9506   -1.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2489    5.9803   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    5.3859   -2.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    4.2516   -2.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9821    4.4740   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493    3.1840   -2.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    2.0945   -1.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0270    2.3874   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.7968   -2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.9750   -2.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9128    0.1551   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -0.4878   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    0.4299   -2.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    0.5033   -3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.0783   -1.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.1339    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3663    1.1590   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    1.1398   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    2.6714   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -1.5320   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938   -1.3844    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -3.6996   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541   -3.4194   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -5.0530    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -4.0664    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -5.7182    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -5.6234   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -6.2490   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -4.9660   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -5.7812    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -4.7027    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8765   -4.5428    3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -6.7885    3.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -6.8310    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -6.7431    4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -4.5830    5.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -4.6211    4.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -2.3369    4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.3857    3.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -2.6009    5.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4457    6.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0191   -0.5483    7.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -0.4700    7.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.9487    7.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4721   -0.8510    4.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2213    5.1724    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    4.3039    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    2.3651    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    4.9858   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    3.5544   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    6.6581   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    6.5947   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    5.5004    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1663    3.3094   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    4.9155   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    5.1928   -3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366    2.8231   -3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180    3.4175   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367    1.4924    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467    2.7862   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    3.1287   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    1.0047   -3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    0.7547   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -0.6528   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -1.2196   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.0890   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    1.0295   -3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    1.0300   -4.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979   -0.5038   -3.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    1.6644   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    0.7284    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 43 44  1  0
 23 24  1  0
 24 26  1  0
  5  6  1  0
 44 45  1  0
 14 15  2  0
 31 33  1  0
 24 25  2  0
 33 34  1  0
  7  8  2  0
 34 37  1  0
  9 10  1  0
 18 19  1  0
 10 11  1  0
 30 31  1  0
 10 12  1  0
 46 48  2  0
 16 17  1  0
 46 47  1  0
 21 22  1  0
  5 26  1  0
 18 16  1  0
 13 14  1  0
 14 16  1  0
 49 30  1  0
  5 49  1  0
 26 27  1  0
 27 28  1  0
 28 30  2  0
 43 40  1  0
 28 29  1  0
 37 38  1  0
 19 20  1  0
  3  2  1  0
 20 21  1  0
  2  1  1  0
 21 23  1  0
  3  4  2  0
  5  3  1  6
 38 39  1  0
 43 42  1  0
 40 42  1  0
 39 40  1  0
 37 36  1  0
 34 36  1  0
 31 32  1  0
 13  9  1  0
 34 35  1  1
  6  7  1  0
 40 41  1  1
  7  9  1  0
 49111  1  1
 49 48  1  0
 26 81  1  1
 48110  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 43102  1  6
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 31 87  1  1
 33 89  1  0
 33 90  1  0
 37 94  1  6
 18 69  1  0
 18 70  1  0
 16 65  1  6
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  6
 13 63  1  0
 13 64  1  0
  9 55  1  6
 23 79  1  0
 23 80  1  0
  6 53  1  0
  6 54  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 22 76  1  0
 22 77  1  0
 22 78  1  0
 27 82  1  0
 27 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 32 88  1  0
 35 91  1  0
 35 92  1  0
 35 93  1  0
 41 99  1  0
 41100  1  0
 41101  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       4.501   1.611  -1.216  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.343   1.512  -0.384  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.951   0.240  -0.105  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.551  -0.750  -0.510  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.699   0.187   0.795  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.179  -1.288   0.679  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.035  -2.402   1.276  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.727  -2.224   2.280  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.899  -3.798   0.651  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.265  -4.275   0.092  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.234  -4.807   1.154  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.066  -5.342  -0.991  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.269  -4.748   1.684  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.191  -4.407   1.951  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.864  -3.797   1.116  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.828  -4.870   3.260  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.821  -6.394   3.334  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.174  -4.251   4.503  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.157  -2.718   4.472  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.488  -2.146   5.735  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.629  -0.608   5.726  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.040  -0.144   7.130  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.672  -0.112   4.701  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.111   0.218   3.318  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.101   0.255   3.101  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.135   0.583   2.232  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.480   2.071   2.361  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.510   3.012   1.695  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.668   4.437   2.174  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.583   2.599   0.794  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.564   3.531   0.388  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.788   2.807   0.440  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.402   4.252  -0.964  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.671   4.951  -1.402  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.249   5.980  -0.478  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.676   5.386  -2.770  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.506   4.252  -2.470  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.982   4.474  -2.617  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.749   3.184  -2.940  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.562   2.095  -1.908  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.027   2.387  -0.513  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.991   0.797  -2.351  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.572   0.975  -2.227  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.913   0.155  -1.160  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.581  -0.488  -1.577  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.457   0.430  -2.038  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.266   0.503  -3.538  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.426   1.078  -1.246  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.536   1.134   0.274  0.00  0.00           C+0
HETATM   50  H   UNK     0       5.366   1.159  -0.722  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.316   1.140  -2.187  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.709   2.671  -1.380  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.053  -1.532  -0.383  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.194  -1.384   1.147  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.218  -3.700  -0.204  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.754  -3.419  -0.391  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.199  -5.053   0.698  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.424  -4.066   1.935  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.856  -5.718   1.629  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.025  -5.623  -1.438  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.606  -6.249  -0.585  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.425  -4.966  -1.795  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.291  -5.781   1.323  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.823  -4.703   2.626  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.877  -4.543   3.229  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.197  -6.789   3.427  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.263  -6.831   2.432  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.398  -6.743   4.197  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.723  -4.583   5.394  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.852  -4.621   4.619  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.181  -2.337   4.376  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.398  -2.386   3.595  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.476  -2.601   5.883  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.123  -2.446   6.596  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.353  -0.166   5.516  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.019  -0.548   7.411  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.310  -0.470   7.879  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.096   0.949   7.179  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.131   0.815   5.066  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.472  -0.851   4.589  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.059   0.049   2.485  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.539   2.335   3.425  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.484   2.260   1.962  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.731   4.696   2.240  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.223   4.553   3.167  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.221   5.172   1.500  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.695   4.304   1.153  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.814   2.365   1.309  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.411   4.986  -0.892  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.102   3.554  -1.749  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.937   6.658  -0.995  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.454   6.595  -0.042  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.799   5.500   0.337  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.166   3.309  -2.877  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.398   4.915  -1.706  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.161   5.193  -3.426  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.437   2.823  -3.928  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.818   3.418  -3.021  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.037   1.492   0.118  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.047   2.786  -0.528  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.381   3.129  -0.035  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.029   1.005  -3.157  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.752   0.755  -0.264  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.593  -0.653  -0.861  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.783  -1.220  -2.370  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.228  -1.089  -0.733  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.654   1.030  -3.815  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.093   1.030  -4.018  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.198  -0.504  -3.963  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.196   1.664  -1.752  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.399   0.728   0.678  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    6   26   49    3                                             
CONECT    6    5    7   53   54                                             
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9   10   13    7   55                                             
CONECT   10    9   11   12   56                                             
CONECT   11   10   57   58   59                                             
CONECT   12   10   60   61   62                                             
CONECT   13   14    9   63   64                                             
CONECT   14   15   13   16                                                  
CONECT   15   14                                                            
CONECT   16   17   18   14   65                                             
CONECT   17   16   66   67   68                                             
CONECT   18   19   16   69   70                                             
CONECT   19   18   20   71   72                                             
CONECT   20   19   21   73   74                                             
CONECT   21   22   20   23   75                                             
CONECT   22   21   76   77   78                                             
CONECT   23   24   21   79   80                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24    5   27   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   30   29                                                  
CONECT   29   28   84   85   86                                             
CONECT   30   31   49   28                                                  
CONECT   31   33   30   32   87                                             
CONECT   32   31   88                                                       
CONECT   33   31   34   89   90                                             
CONECT   34   33   37   36   35                                             
CONECT   35   34   91   92   93                                             
CONECT   36   37   34                                                       
CONECT   37   34   38   36   94                                             
CONECT   38   37   39   95   96                                             
CONECT   39   38   40   97   98                                             
CONECT   40   43   42   39   41                                             
CONECT   41   40   99  100  101                                             
CONECT   42   43   40                                                       
CONECT   43   44   40   42  102                                             
CONECT   44   43   45  103  104                                             
CONECT   45   46   44  105  106                                             
CONECT   46   45   48   47                                                  
CONECT   47   46  107  108  109                                             
CONECT   48   46   49  110                                                  
CONECT   49   30    5  111   48                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  230    0
END

RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    4.5006    1.6106   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    1.5122   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.2399   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.7496   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.1868    0.7952 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₈

Average Mass

682.9390 Da

Monoisotopic Mass

682.44447 Da

IUPAC Name

methyl (1R,2R,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-5-(propan-2-yl)-22,27-dioxapentacyclo[16.14.0.0^{2,15}.0^{21,23}.0^{26,28}]dotriaconta-17,31-diene-2-carboxylate

Traditional Name

methyl (1R,2R,5R,8S,12R,15R,19R,21R,23R,26R,28R,31Z)-19-hydroxy-5-isopropyl-8,12,17,21,26,31-hexamethyl-4,7,14-trioxo-22,27-dioxapentacyclo[16.14.0.0^{2,15}.0^{21,23}.0^{26,28}]dotriaconta-17,31-diene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@]2(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H62O8/c1-23(2)28-20-31(42)26(5)12-10-11-24(3)18-32(43)29-19-27(6)37-30(41(29,22-33(28)44)38(46)47-9)17-25(4)13-14-35-39(7,48-35)16-15-36-40(8,49-36)21-34(37)45/h17,23-24,26,28-30,34-36,45H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39-,40-,41+/m1/s1

InChI Key

YHGSUJXFDCEMBD-OKUSAFJUSA-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
Sarcophyton tortuosum	JEOL database	Jia, R., et al, J. Nat. Prod. 70, 1158 (2007)

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	4.52	ALOGPS
logP	6.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	190.3 m³·mol⁻¹	ChemAxon
Polarizability	77.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Jia, R., et al. (2007). Jia, R., et al, J. Nat. Prod. 70, 1158 (2007). J. Nat. Prod..

Showing NP-Card for ximaolide A (NP0033103)

MOL for NP0033103 (ximaolide A)

3D MOL for NP0033103 (ximaolide A)

3D SDF for NP0033103 (ximaolide A)

3D-SDF for NP0033103 (ximaolide A)

PDB for NP0033103 (ximaolide A)

3D PDB for NP0033103 (ximaolide A)

SMILES for NP0033103 (ximaolide A)

INCHI for NP0033103 (ximaolide A)

Structure for NP0033103 (ximaolide A)

3D Structure for NP0033103 (ximaolide A)