NP-MRD: Showing NP-Card for (4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one (NP0218797)

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Record Information

Version

2.0

Created at

2022-09-05 19:34:50 UTC

Updated at

2022-09-05 19:34:50 UTC

NP-MRD ID

NP0218797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

Description

Isomytiloxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, isomytiloxanthin is considered to be an isoprenoid. (4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one is found in Mytilus edulis. Based on a literature review very few articles have been published on Isomytiloxanthin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052221342D          

 44 45  0  0  1  0            999 V2000
  -12.4832   -8.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687   -8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4832   -6.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1976   -6.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9121   -6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6266   -6.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9121   -5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6266   -4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6266   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3411   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3411   -2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7700   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7700   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4845    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4845    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1989    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1989    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4845    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9134    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9134    3.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6279    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3423    2.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -19.8120    3.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6245    1.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.0942    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4370    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9673    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7797    2.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6851    3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8726    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9875    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2596    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0542   -6.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5845   -6.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5239   -6.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3398   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3398   -8.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6253   -8.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0542   -8.5938    0.0000 C   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  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END


  Mrv1652309052221342D          

 44 45  0  0  1  0            999 V2000
  -12.4832   -8.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687   -8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7687   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4832   -6.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1976   -6.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9121   -6.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6266   -6.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9121   -5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6266   -4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6266   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3411   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3411   -2.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7700   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7700   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0555    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4845    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4845    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1989    1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1989    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4845    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9134    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9134    3.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6279    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3423    2.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -19.8120    3.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6245    1.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.0942    1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4370    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9673    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7797    2.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6851    3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8726    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9875    3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2596    3.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0542   -6.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5845   -6.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5239   -6.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3398   -7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3398   -8.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6253   -8.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0542   -8.5938    0.0000 C   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  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218797

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1

> <INCHI_KEY>
BNDHJHDWBOVXQE-BDOHRGHCSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.868

> <EXACT_MASS>
598.402210219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36210052028727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_LOGP>
7.723210195333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.12406833018474

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971285550061722

> <JCHEM_PKA_STRONGEST_BASIC>
-1.170337073067877

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
192.45780000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -23.302 -16.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.968 -15.272   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.968 -13.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.302 -12.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.636 -12.192   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.969 -11.422   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -27.303 -12.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.969  -9.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -27.303  -9.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -27.303  -7.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -28.637  -6.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.970  -7.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.637  -5.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -29.970  -4.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -29.970  -2.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -31.304  -2.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -31.304  -0.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.970   0.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -32.638   0.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -32.638   1.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -33.971   2.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -33.971   3.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -32.638   4.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -35.305   4.748   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -35.305   6.288   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -36.639   3.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -37.972   4.748   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -36.982   5.928   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -38.499   3.301   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -37.509   2.121   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -40.016   3.034   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -41.006   4.213   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -42.522   3.946   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -40.479   5.661   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -38.962   5.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -39.177   7.453   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -37.818   6.958   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.635 -12.962   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -21.624 -11.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -19.645 -11.782   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -19.301 -13.732   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -19.301 -15.272   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.967 -16.042   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -20.635 -16.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    3   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₄

Average Mass

598.8680 Da

Monoisotopic Mass

598.40221 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1

InChI Key

BNDHJHDWBOVXQE-BDOHRGHCSA-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
Mytilus edulis	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
B'-hydroxy-alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Tertiary alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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

C00023054

Chemspider ID

10474631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23428074

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one (NP0218797)

MOL for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

3D MOL for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

3D SDF for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

3D-SDF for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

PDB for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

3D PDB for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

SMILES for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

INCHI for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

Structure for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)

3D Structure for NP0218797 ((4r,5r)-4-hydroxy-4-[(3e,5e,7e,9e,11e,13e,15e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one)