NP-MRD: Showing NP-Card for flexilarin I (NP0038563)

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Record Information

Version

2.0

Created at

2021-06-20 21:13:16 UTC

Updated at

2021-06-30 00:11:25 UTC

NP-MRD ID

NP0038563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flexilarin I

Provided By

JEOL Database JEOL Logo

Description

flexilarin I is found in Sinularia flexibilis. flexilarin I was first documented in 2009 (Lin, Y.-S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123133D          

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M  END


  Mrv1652306202123133D          

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   -1.1068    1.8269   -0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    1.8357   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4179    3.2221   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    1.8187   -2.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.7247   -0.8608 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6927    0.5791    0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6874   -0.5091    1.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1782   -1.7695    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.7348    4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5014   -0.5643    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.2054    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.3280    3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3631    1.2054    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    2.6186    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    2.2580   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -2.0315   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -1.6044   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -2.2019   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    3.9622    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    4.4352   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.4484   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.4586   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    3.2153   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    3.4395   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    1.9891   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.5172   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    3.3847   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    4.0206   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    3.3578   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.9654   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.9254   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.2333   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.2972    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.5407    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.3587    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.4514    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 10 11  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 26 23  1  0  0  0  0
  8  6  1  0  0  0  0
 23 21  1  0  0  0  0
  6  7  1  1  0  0  0
 21 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 19  1  0  0  0  0
 10  2  1  0  0  0  0
 19 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  3  5  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
  6  5  1  0  0  0  0
 28 29  1  0  0  0  0
 10 39  1  6  0  0  0
 12 13  1  0  0  0  0
  3  4  2  0  0  0  0
 17 18  1  1  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  2  3  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 14 16  2  0  0  0  0
 28 62  1  6  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  1  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  1 30  1  0  0  0  0
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 27 60  1  0  0  0  0
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 21 53  1  6  0  0  0
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 20 52  1  0  0  0  0
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 29 63  1  0  0  0  0
 18 46  1  0  0  0  0
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 18 48  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038563

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16-,17+,18+,20-,21-,22+/m1/s1

> <INCHI_KEY>
RIKVFFMWGJRSQA-BDTXQGIKSA-N

> <FORMULA>
C22H34O7

> <MOLECULAR_WEIGHT>
410.507

> <EXACT_MASS>
410.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.155378305498154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,4S,7S,8R,11R,12R)-8,11-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadecan-3-yl acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0441119993333325

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.321581770761068

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.70997369262123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2138220860201994

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
104.76369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,7S,8R,11R,12R)-8,11-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -3.4981   -0.1894    4.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.3303    3.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.6467    3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.6882    3.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.6824    2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.6255    2.5933 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6268   -1.2183    3.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.6885    3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.5302    2.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.7090    2.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4124    1.6158    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    1.7085    0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6607    0.3574   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.1940   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.5999   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    0.3654   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    2.4443   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2840    3.9030   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    2.3923   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    2.4089   -2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.5757   -1.6466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068    1.8269   -0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    1.8357   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4179    3.2221   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    1.8187   -2.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.7247   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.5791    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.5091    1.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1782   -1.7695    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7143   -1.0029    4.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.3731    4.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.5643    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.2054    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.3280    3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.4514    4.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.1622    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.2291    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.1461    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.2054    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    2.6186    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    2.2580   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -2.0315   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -1.6044   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -2.2019   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    3.9622    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    4.4352   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.4484   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.4586   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    3.2153   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    3.4395   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    1.9891   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.5172   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    3.3847   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    4.0206   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    3.3578   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.9654   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.9254   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.2333   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.2972    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.5407    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.3587    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.4514    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 10 11  1  0
 27 26  1  0
 28  6  1  0
 26 23  1  0
  8  6  1  0
 23 21  1  0
  6  7  1  1
 21 20  1  0
  9 10  1  0
 20 19  1  0
 10  2  1  0
 19 17  1  0
 17 12  1  0
  2  3  1  0
 21 22  1  0
 17 22  1  0
  3  5  1  0
 23 24  1  0
 23 25  1  6
  6  5  1  0
 28 29  1  0
 10 39  1  6
 12 13  1  0
  3  4  2  0
 17 18  1  1
  8  9  1  0
 13 14  1  0
  2  1  2  3
 14 15  1  0
 12 11  1  0
 14 16  2  0
 28 62  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  1
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
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  1 30  1  0
  1 31  1  0
 27 60  1  0
 27 61  1  0
 26 58  1  0
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 21 53  1  6
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 20 52  1  0
 19 49  1  0
 19 50  1  0
 24 54  1  0
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 24 56  1  0
 25 57  1  0
 29 63  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 15 43  1  0
 15 44  1  0
 15 45  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      -3.498  -0.189   4.195  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.600  -0.330   3.204  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.928  -1.647   3.084  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.549  -2.688   3.272  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.621  -1.682   2.747  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.400  -0.626   2.593  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.627  -1.218   3.326  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.046   0.689   3.320  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.079   1.530   2.713  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.254   0.709   2.174  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.412   1.616   1.688  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.544   1.708   0.144  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.661   0.357  -0.376  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.904  -0.194  -0.375  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.840  -1.600  -0.887  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.928   0.365  -0.010  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.397   2.444  -0.619  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.284   3.903  -0.147  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.609   2.392  -2.140  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.201   2.409  -2.682  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.452   1.576  -1.647  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.107   1.827  -0.387  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.080   1.836  -1.599  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.418   3.222  -1.030  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.553   1.819  -2.963  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.877   0.725  -0.861  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.693   0.579   0.661  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.687  -0.509   1.057  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.178  -1.770   0.567  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.045   0.735   4.348  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.714  -1.003   4.884  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.401  -1.373   4.388  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.501  -0.564   3.256  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.897  -2.205   2.935  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.935   1.328   3.398  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.234   0.451   4.356  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.662   2.162   1.926  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.431   2.229   3.484  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.938   0.146   1.298  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.363   1.205   2.050  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.339   2.619   2.122  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.469   2.258  -0.082  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.844  -2.031  -0.890  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.455  -1.604  -1.910  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.203  -2.202  -0.234  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.976   3.962   0.902  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.234   4.435  -0.263  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.518   4.448  -0.708  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.088   1.459  -2.455  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.223   3.215  -2.520  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.836   3.439  -2.724  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.131   1.989  -3.690  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.622   0.517  -1.885  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.992   3.385  -0.036  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.061   4.021  -1.688  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.504   3.358  -0.962  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.515   1.965  -2.950  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.945   0.925  -1.033  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.706  -0.233  -1.368  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.672   0.297   1.069  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.436   1.541   1.107  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.238  -0.359   0.507  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.563  -2.451   0.899  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2   10    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   28    8    7    5                                             
CONECT    7    6   32   33   34                                             
CONECT    8    6    9   35   36                                             
CONECT    9   10    8   37   38                                             
CONECT   10   11    9    2   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   17   13   11   42                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   43   44   45                                             
CONECT   16   14                                                            
CONECT   17   19   12   22   18                                             
CONECT   18   17   46   47   48                                             
CONECT   19   20   17   49   50                                             
CONECT   20   21   19   51   52                                             
CONECT   21   23   20   22   53                                             
CONECT   22   21   17                                                       
CONECT   23   26   21   24   25                                             
CONECT   24   23   54   55   56                                             
CONECT   25   23   57                                                       
CONECT   26   27   23   58   59                                             
CONECT   27   28   26   60   61                                             
CONECT   28   27    6   29   62                                             
CONECT   29   28   63                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
   -3.4981   -0.1894    4.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.3303    3.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.6467    3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.6882    3.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -1.6824    2.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -0.6255    2.5933 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6268   -1.2183    3.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457    0.6885    3.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    1.5302    2.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.7090    2.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4124    1.6158    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    1.7085    0.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6607    0.3574   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045   -0.1940   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -1.5999   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280    0.3654   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    2.4443   -0.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2840    3.9030   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    2.3923   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    2.4089   -2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.5757   -1.6466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1068    1.8269   -0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    1.8357   -1.5986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4179    3.2221   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    1.8187   -2.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.7247   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    0.5791    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.5091    1.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1782   -1.7695    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.7348    4.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.0029    4.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.3731    4.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.5643    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -2.2054    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    1.3280    3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.4514    4.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.1622    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.2291    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.1461    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.2054    2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    2.6186    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689    2.2580   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -2.0315   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555   -1.6044   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -2.2019   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    3.9622    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    4.4352   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    4.4484   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    1.4586   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    3.2153   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    3.4395   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    1.9891   -3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.5172   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    3.3847   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    4.0206   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    3.3578   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    1.9654   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.9254   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.2333   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.2972    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.5407    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.3587    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626   -2.4514    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 10 11  1  0
 27 26  1  0
 28  6  1  0
 26 23  1  0
  8  6  1  0
 23 21  1  0
  6  7  1  1
 21 20  1  0
  9 10  1  0
 20 19  1  0
 10  2  1  0
 19 17  1  0
 17 12  1  0
  2  3  1  0
 21 22  1  0
 17 22  1  0
  3  5  1  0
 23 24  1  0
 23 25  1  6
  6  5  1  0
 28 29  1  0
 10 39  1  6
 12 13  1  0
  3  4  2  0
 17 18  1  1
  8  9  1  0
 13 14  1  0
  2  1  2  3
 14 15  1  0
 12 11  1  0
 14 16  2  0
 28 62  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  1
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  1 30  1  0
  1 31  1  0
 27 60  1  0
 27 61  1  0
 26 58  1  0
 26 59  1  0
 21 53  1  6
 20 51  1  0
 20 52  1  0
 19 49  1  0
 19 50  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 29 63  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₇

Average Mass

410.5070 Da

Monoisotopic Mass

410.23045 Da

IUPAC Name

(1R,3S,4S,7S,8R,11R,12R)-8,11-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadecan-3-yl acetate

Traditional Name

(1R,3S,4S,7S,8R,11R,12R)-8,11-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]2([H])O[C@@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])C(=C([H])[H])C(=O)O[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C22H34O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16-,17+,18+,20-,21-,22+/m1/s1

InChI Key

RIKVFFMWGJRSQA-BDTXQGIKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia flexibilis	JEOL database	Lin, Y.-S., et al, Tetrahedron 65, 9157 (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	1.91	ALOGPS
logP	2.04	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.76 m³·mol⁻¹	ChemAxon
Polarizability	43.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lin, Y.-S., et al. (2009). Lin, Y.-S., et al, Tetrahedron 65, 9157 (2009). Tetrahedron.

Showing NP-Card for flexilarin I (NP0038563)

MOL for NP0038563 (flexilarin I)

3D MOL for NP0038563 (flexilarin I)

3D SDF for NP0038563 (flexilarin I)

3D-SDF for NP0038563 (flexilarin I)

PDB for NP0038563 (flexilarin I)

3D PDB for NP0038563 (flexilarin I)

SMILES for NP0038563 (flexilarin I)

INCHI for NP0038563 (flexilarin I)

Structure for NP0038563 (flexilarin I)

3D Structure for NP0038563 (flexilarin I)