NP-MRD: Showing NP-Card for (3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (NP0251454)

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Record Information

Version

2.0

Created at

2022-09-07 14:39:22 UTC

Updated at

2022-09-07 14:39:22 UTC

NP-MRD ID

NP0251454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Description

(3R,5r,6s,3'r,5'r,6's)-3,6-epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-beta,psi-carotene-1',8'-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, (3R,5R,6S,3'r,5'r,6's)-3,6-epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-beta,psi-carotene-1',8'-dione is considered to be an isoprenoid. (3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one is found in Crassostrea gigas. Based on a literature review very few articles have been published on (3r,5r,6s,3'r,5'r,6's)-3,6-epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-beta,psi-carotene-1',8'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216392D          

 45 47  0  0  1  0            999 V2000
    4.4866   14.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   14.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   13.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   13.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9686   14.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830   13.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4367   14.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3320   12.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   11.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   12.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   10.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    9.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5102    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7957    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7957    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   12.9020    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
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 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
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 34 38  1  0  0  0  0
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 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
  9 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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 42 44  1  1
  9  7  1  0
 38 34  1  0
 42 34  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  7 54  1  1
  6 52  1  0
  6 53  1  0
  5 51  1  1
  4 49  1  0
  4 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 36 87  1  6
 37 88  1  0
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
M  END


  Mrv1652309072216392D          

 45 47  0  0  1  0            999 V2000
    4.4866   14.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   14.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   15.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   13.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   13.6557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9686   14.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830   13.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4367   14.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3320   12.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   12.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   11.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   12.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970   10.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5115   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   10.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    9.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    9.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3681    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    7.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   12.9020    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  6  0  0  0
  9 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](CC(C)=O)O[C@@]1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1

> <INCHI_KEY>
YCHOPPKXFCUQHM-YTVYXYHESA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.65577201117146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_LOGP>
7.436851556000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5687785189617

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708249289180841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3638091418760974

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
193.09210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.375  27.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.881  27.275   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.912  28.420   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.357  25.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.864  25.491   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.008  26.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.342  25.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.749  26.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.021  24.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.553  24.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.021  22.705   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.688  21.935   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.354  22.705   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.688  20.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.021  19.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.354  19.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.354  18.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.020  17.315   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.020  15.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.354  15.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.687  15.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.687  13.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.353  12.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.353  11.155   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.019  10.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.686  11.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.019   8.845   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.686   8.075   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.686   6.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.352   5.765   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.018   6.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.352   4.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.018   3.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.018   1.915   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.403   0.375   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.854   1.198   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.131   2.451   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.891   1.198   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.168   2.451   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.490  24.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   45                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   38   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   34   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
(3R,5R,6S,3'r,5'r,6's)-3,6-Epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-b,psi-carotene-1',8'-dione	Generator
(3R,5R,6S,3'r,5'r,6's)-3,6-Epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-β,psi-carotene-1',8'-dione	Generator

Chemical Formula

C₄₀H₅₆O₅

Average Mass

616.8830 Da

Monoisotopic Mass

616.41277 Da

IUPAC Name

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](CC(C)=O)O[C@@]1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O

InChI Identifier

InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,34-,35+,38+,39-,40-/m1/s1

InChI Key

YCHOPPKXFCUQHM-YTVYXYHESA-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
Crassostrea gigas	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
Monosaccharide
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary alcohol
Ketone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
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
logP	7.44	ChemAxon
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.09 m³·mol⁻¹	ChemAxon
Polarizability	74.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057293

Chemspider ID

9040325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10865038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one (NP0251454)

MOL for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D MOL for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D SDF for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D-SDF for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

PDB for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D PDB for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

SMILES for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

INCHI for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

Structure for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)

3D Structure for NP0251454 ((3e,5e,7e,9e,11e,13e,15e,17e)-1-[(2s,3r,5r)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one)