NP-MRD: Showing NP-Card for (1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione (NP0226182)

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Record Information

Version

1.0

Created at

2022-09-06 05:08:36 UTC

Updated at

2022-09-06 05:08:36 UTC

NP-MRD ID

NP0226182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione

Description

2,2-Dibromo-18-hydroxy-3,11-dioxooleana-12-ene-30-oic acid 30,18-lactone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione is found in Echinopora lamellosa. Based on a literature review very few articles have been published on 2,2-Dibromo-18-hydroxy-3,11-dioxooleana-12-ene-30-oic acid 30,18-lactone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207082D          

 36 41  0  0  1  0            999 V2000
    6.7724    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998   -0.6473    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.1901    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    0.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3709   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    1.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7539    1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1041    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5460   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6162    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6058    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -1.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  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  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  6  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 22 36  1  0  0  0  0
M  END


  Mrv1652309062207082D          

 36 41  0  0  1  0            999 V2000
    6.7724    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467    1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4234    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998   -0.6473    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8887   -1.1901    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    0.3216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3709   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762    1.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7539    1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    1.0190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1041    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5460   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4520   -0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.0023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6162    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    1.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6058    1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -1.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  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  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  6  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@@]3(OC1=O)C1=CC(=O)[C@@H]4[C@@]5(C)CC(Br)(Br)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC[C@@]3(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H40Br2O4/c1-23(2)18-8-9-28(7)20(26(18,5)16-30(31,32)21(23)34)17(33)14-19-27(28,6)13-12-25(4)11-10-24(3)15-29(19,25)36-22(24)35/h14,18,20H,8-13,15-16H2,1-7H3/t18-,20+,24-,25+,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
HFFUAQZKGRYYNI-LVXRDAFJSA-N

> <FORMULA>
C30H40Br2O4

> <MOLECULAR_WEIGHT>
624.454

> <EXACT_MASS>
622.129336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.132625719665455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,6S,11R,14R,15S,18S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-2-ene-4,9,22-trione

> <JCHEM_LOGP>
7.543359589666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.175929513305599

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
147.18150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,6S,11R,14R,15S,18S,21S)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0^{1,18}.0^{2,15}.0^{5,14}.0^{6,11}]tetracos-2-ene-4,9,22-trione

> <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      12.642   2.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.202   1.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.914   3.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.990   0.643   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.530   0.664   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.239  -0.701   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      12.693  -1.208   0.000  0.00  0.00          Br+0
HETATM    8 Br   UNK     0      10.992  -2.222   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       9.699  -0.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.911   0.600   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.159  -0.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.662   1.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.874   3.267   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.334   3.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.583   1.902   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.794   3.225   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.371   0.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.619  -0.765   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.408  -2.088   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.079  -0.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.291   0.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.719   0.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.503  -0.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.350  -0.873   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.844  -1.846   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.508   0.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.251   1.910   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.893   1.871   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.150   3.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.702   3.219   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.254   3.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.043   1.881   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.864   3.411   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.514  -1.988   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.306  -3.513   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.945  -1.221   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   12                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23   28   36                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   21   15   33                                             
CONECT   33   32                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   22                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
2,2-Dibromo-18-hydroxy-3,11-dioxooleana-12-ene-30-Oate 30,18-lactone	Generator

Chemical Formula

C₃₀H₄₀Br₂O₄

Average Mass

624.4540 Da

Monoisotopic Mass

622.12934 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12C[C@@]3(OC1=O)C1=CC(=O)[C@@H]4[C@@]5(C)CC(Br)(Br)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC[C@@]3(C)CC2

InChI Identifier

InChI=1S/C30H40Br2O4/c1-23(2)18-8-9-28(7)20(26(18,5)16-30(31,32)21(23)34)17(33)14-19-27(28,6)13-12-25(4)11-10-24(3)15-29(19,25)36-22(24)35/h14,18,20H,8-13,15-16H2,1-7H3/t18-,20+,24-,25+,26-,27+,28+,29+/m0/s1

InChI Key

HFFUAQZKGRYYNI-LVXRDAFJSA-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
Echinopora lamellosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Caprolactone
Cyclohexenone
Oxepane
Gamma butyrolactone
Alpha-haloketone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alkyl halide
Alkyl bromide
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organobromide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

29212519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102152394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione (NP0226182)

MOL for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

3D MOL for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

3D SDF for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

3D-SDF for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

PDB for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

3D PDB for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

SMILES for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

INCHI for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

Structure for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)

3D Structure for NP0226182 ((1s,5r,6s,11r,14r,15s,18s,21s)-8,8-dibromo-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,9,22-trione)