NP-MRD: Showing NP-Card for [(2s)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2s)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaen-5-yl}propan-2-yl]oxysulfonic acid (NP0312005)

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Record Information

Version

2.0

Created at

2022-09-11 08:24:48 UTC

Updated at

2022-09-11 08:24:49 UTC

NP-MRD ID

NP0312005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2s)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaen-5-yl}propan-2-yl]oxysulfonic acid

Description

Gymnochrome C belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. [(2s)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2s)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaen-5-yl}propan-2-yl]oxysulfonic acid is found in Neogymnocrinus richeri. Based on a literature review very few articles have been published on Gymnochrome C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210242D          

 52 59  0  0  1  0            999 V2000
    8.5288    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    3.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2588    4.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    1.9618    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1786    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6385   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309112210242D          

 52 59  0  0  1  0            999 V2000
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    5.2883   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -1.7800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.3382    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    5.0800    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086    4.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3685    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    5.5478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    6.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7683    5.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    5.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 13 49  1  0  0  0  0
 20 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 28 51  1  0  0  0  0
 21 51  1  0  0  0  0
 50 52  1  0  0  0  0
 31 52  1  0  0  0  0
 45 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C(O)C(Br)=C(O)C4=C5C(O)=C(Br)C(O)=C6C(=O)C7=C(O)C(Br)=C(C[C@H](C)OS(O)(=O)=O)C8=C7C(=C56)C(=C34)C2=C18

> <INCHI_IDENTIFIER>
InChI=1S/C34H20Br4O13S/c1-5(39)3-7-9-10-8(4-6(2)51-52(48,49)50)24(36)32(45)20-12(10)14-13-11(9)19(31(44)23(7)35)27(40)21-15(13)17(29(42)25(37)33(21)46)18-16(14)22(28(20)41)34(47)26(38)30(18)43/h5-6,39,42-47H,3-4H2,1-2H3,(H,48,49,50)/t5-,6-/m0/s1

> <INCHI_KEY>
KTOLKXGYYULALR-WDSKDSINSA-N

> <FORMULA>
C34H20Br4O13S

> <MOLECULAR_WEIGHT>
988.2

> <EXACT_MASS>
983.735814

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
79.92324547375078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2S)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-5-yl}propan-2-yl]oxy}sulfonic acid

> <JCHEM_LOGP>
5.136311193956956

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
4.804153909389039

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0662636556395535

> <JCHEM_PKA_STRONGEST_BASIC>
3.166490514665886

> <JCHEM_POLAR_SURFACE_AREA>
239.34999999999997

> <JCHEM_REFRACTIVITY>
201.69180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2S)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaen-5-yl}propan-2-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      15.920   5.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.912   6.281   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.416   7.737   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.400   5.990   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.896   4.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.904   3.371   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      15.416   3.662   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0      13.400   1.916   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.408   0.752   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.888   1.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.384   0.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.392  -0.994   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.871  -0.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.367  -1.577   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.376  -2.741   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.855  -1.868   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       7.351  -3.323   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       6.847  -0.703   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -0.994   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.351   0.752   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.343   1.916   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.831   1.625   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.327   0.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.822   2.789   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       2.310   2.498   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       4.327   4.244   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.318   5.408   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.839   4.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.343   5.990   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   7.154   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.855   6.281   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.359   7.737   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.351   8.901   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.871   8.028   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0      10.376   9.483   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0      10.880   6.863   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.392   7.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.896   8.610   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.888   9.774   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.408   8.901   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      14.912  10.356   0.000  0.00  0.00           S+0
HETATM   42  O   UNK     0      15.416  11.811   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.367   9.852   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.457  10.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.376   5.408   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.384   4.244   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.880   2.789   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.367   2.498   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.863   1.043   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.359   3.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.847   3.371   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.863   5.117   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   47                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   49                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   49                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   51                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   52                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   36   46   52                                                  
CONECT   46   45    5   47                                                  
CONECT   47   46   10   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   13   20                                                  
CONECT   50   48   51   52                                                  
CONECT   51   50   28   21                                                  
CONECT   52   50   31   45                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₀Br₄O₁₃S

Average Mass

988.2000 Da

Monoisotopic Mass

983.73581 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C(O)C(Br)=C(O)C4=C5C(O)=C(Br)C(O)=C6C(=O)C7=C(O)C(Br)=C(C[C@H](C)OS(O)(=O)=O)C8=C7C(=C56)C(=C34)C2=C18

InChI Identifier

InChI=1S/C34H20Br4O13S/c1-5(39)3-7-9-10-8(4-6(2)51-52(48,49)50)24(36)32(45)20-12(10)14-13-11(9)19(31(44)23(7)35)27(40)21-15(13)17(29(42)25(37)33(21)46)18-16(14)22(28(20)41)34(47)26(38)30(18)43/h5-6,39,42-47H,3-4H2,1-2H3,(H,48,49,50)/t5-,6-/m0/s1

InChI Key

KTOLKXGYYULALR-WDSKDSINSA-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
Neogymnocrinus richeri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzo-a-pyrene
Benzo-e-pyrene
Phenanthro-perylenequinone
Perylenequinone
Chrysene
Triphenylene
Phenanthrol
Anthracene
Polybrominated biphenyl
Phenanthrene
2-naphthol
1-naphthol
2-halophenol
2-bromophenol
Phenol
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Aryl bromide
Aryl halide
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Organobromide
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10474036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0312005 ([(2s)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2s)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaen-5-yl}propan-2-yl]oxysulfonic acid)

PDB for NP0312005 ([(2s)-1-{6,12,17,23-tetrabromo-7,11,13,16,18,22-hexahydroxy-24-[(2s)-2-hydroxypropyl]-9,20-dioxooctacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaen-5-yl}propan-2-yl]oxysulfonic acid)