NP-MRD: Showing NP-Card for (1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one (NP0225402)

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Record Information

Version

2.0

Created at

2022-09-06 04:06:57 UTC

Updated at

2022-09-06 04:06:58 UTC

NP-MRD ID

NP0225402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206062D          

 49 54  0  0  1  0            999 V2000
   12.2427   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517   -1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159   -2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1911   -2.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5089   -2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -1.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4842   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8775    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133    1.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5392    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381    1.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6889    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -0.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3657   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    0.3090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4975    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    2.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    3.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1146    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    2.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1897    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    2.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4538    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    2.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1728    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    5.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    5.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    4.0517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3801    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 20 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  9 49  1  0  0  0  0
M  END


  Mrv1652309062206062D          

 49 54  0  0  1  0            999 V2000
   12.2427   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517   -1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7513   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0159   -2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1911   -2.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5089   -2.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402   -1.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4842   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8775    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1133    1.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5392    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103    2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9381    1.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6889    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2170    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -0.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3657   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    0.3090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    1.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4975    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    2.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    3.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1146    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    2.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1897    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    2.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4538    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    2.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1728    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    5.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    5.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    5.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    4.0517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3801    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -2.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7048   -2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 36 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 20 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  9 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@H](CSC[C@H]1[C@H]3C[C@@H](OC1=O)[C@@](C)(O)CC\C=C(C)/CC[C@@H]1O[C@@]1(C)CC3)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O8S/c1-25-9-7-17-37(3,43)33-21-27(15-19-39(5)31(47-39)13-11-25)29(35(41)45-33)23-49-24-30-28-16-20-40(6)32(48-40)14-12-26(2)10-8-18-38(4,44)34(22-28)46-36(30)42/h9-10,27-34,43-44H,7-8,11-24H2,1-6H3/b25-9-,26-10-/t27-,28-,29+,30+,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
VXMGWGNGLWFNNK-SGNTXJJISA-N

> <FORMULA>
C40H62O8S

> <MOLECULAR_WEIGHT>
702.99

> <EXACT_MASS>
702.41654013

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.52753378310987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,6S,9E,13S,14R,17S)-13-hydroxy-17-[({[(1R,4S,6S,9E,13S,14R,17S)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-16-one

> <JCHEM_LOGP>
6.539269327666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.323705467856701

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.721645476528739

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2262817484629043

> <JCHEM_POLAR_SURFACE_AREA>
118.12000000000002

> <JCHEM_REFRACTIVITY>
193.0933

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,6S,9E,13S,14R,17S)-13-hydroxy-17-[({[(1R,4S,6S,9E,13S,14R,17S)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      22.853  -0.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.313  -0.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.003  -2.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.069  -3.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.696  -4.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.157  -4.119   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.750  -5.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.051  -5.190   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.755  -3.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.837  -1.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.546  -1.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.705   0.704   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.639   1.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.011   2.627   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.940   3.733   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.753   3.977   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.551   2.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.953   2.022   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.938   0.839   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.174  -1.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.883  -0.961   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      11.965   0.577   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      10.674   1.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.756   2.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.129   3.652   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.420   2.813   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.211   5.190   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.920   6.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.547   5.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.465   3.795   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.821   3.028   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.293   3.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.003   4.065   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.580   2.584   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.463   4.031   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.204   5.381   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.056   6.914   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.588   8.360   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.694   9.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.895  10.748   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.155   9.917   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.683   9.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.973   8.880   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.772   7.563   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.910   8.601   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.304   7.412   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.092  -3.339   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.719  -4.037   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.382  -4.179   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   14   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    2                                                       
CONECT   20   11   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   33   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   28   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   20   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    9                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₈S

Average Mass

702.9900 Da

Monoisotopic Mass

702.41654 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C1=C\CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@H](CSC[C@H]1[C@H]3C[C@@H](OC1=O)[C@@](C)(O)CC\C=C(C)/CC[C@@H]1O[C@@]1(C)CC3)C(=O)O2

InChI Identifier

InChI=1S/C40H62O8S/c1-25-9-7-17-37(3,43)33-21-27(15-19-39(5)31(47-39)13-11-25)29(35(41)45-33)23-49-24-30-28-16-20-40(6)32(48-40)14-12-26(2)10-8-18-38(4,44)34(22-28)46-36(30)42/h9-10,27-34,43-44H,7-8,11-24H2,1-6H3/b25-9-,26-10-/t27-,28-,29+,30+,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1

InChI Key

VXMGWGNGLWFNNK-SGNTXJJISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one (NP0225402)

MOL for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D MOL for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D SDF for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D-SDF for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

PDB for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D PDB for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

SMILES for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

INCHI for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

Structure for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D Structure for NP0225402 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-17-[({[(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-17-yl]methyl}sulfanyl)methyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)