NP-MRD: Showing NP-Card for methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate (NP0297040)

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Record Information

Version

2.0

Created at

2022-09-10 07:01:10 UTC

Updated at

2022-09-10 07:01:10 UTC

NP-MRD ID

NP0297040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate

Description

Gorgiacerodiol belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate is found in Antillogorgia acerosa. Based on a literature review very few articles have been published on Gorgiacerodiol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102209012D          

 28 30  0  0  1  0            999 V2000
    3.7873    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0208    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -1.7323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8051   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -3.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -1.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2880   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.8662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0208    1.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.2096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5033    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.6575    0.9153    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    0.2372   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -0.3335   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    0.0555    0.0858 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8058    0.7293   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    0.7237   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.4087   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.2506   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.0398   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485    1.6871   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    3.0624   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    3.4743   -0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    3.8758    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925    5.2361    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -1.4323   -0.8865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8527   -1.0540   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -1.2726   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983   -0.4205    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.5411    0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -2.9184    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -2.1947    1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867   -1.7413    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -1.0167    2.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -2.2562    1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -1.7794    1.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3434   -0.7095    2.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.3844    0.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2959   -2.1168    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.0371    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    1.3379    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -0.5289   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    0.3545   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695   -1.2718   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    0.6190    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    0.1489   -2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    1.7576   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    1.5087    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    5.6371    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    5.3229    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    5.7769   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.8257   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -1.7309   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -0.9987   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.2722    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.5566    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -1.0713    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -3.3928   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -3.7081   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -2.6332    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.0481    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.7131   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.0684    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  6  2  0
  6  5  1  0
  5  4  1  0
  4 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 21  1  0
 21 20  2  0
 20 19  1  0
 19 24  1  0
 24 22  1  0
 22 23  2  0
 19 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  3
 15  8  1  0
  8  7  1  0
  8  9  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  9 10  1  0
  7  6  1  0
 22 21  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
  5 35  1  0
  5 36  1  0
  4 34  1  1
 27 51  1  6
 28 52  1  0
 25 49  1  1
 26 50  1  0
 20 48  1  0
 19 47  1  6
 15 41  1  6
 18 44  1  0
 18 45  1  0
 18 46  1  0
 17 42  1  0
 17 43  1  0
  9 37  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309102209012D          

 28 30  0  0  1  0            999 V2000
    3.7873    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    0.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0208    0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    0.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950   -1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828   -1.7323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8051   -2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -3.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -1.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2880   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -0.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908   -1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.8662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0208    1.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.2096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5033    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 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  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0297040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2C[C@@H]([C@@H](O)[C@@H](O)C3=C[C@@H](OC3=O)[C@@H](C(C)=C)C(O2)=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-9(2)11-6-14-12(20(24)26-5)7-15(27-14)17(10(3)4)16-8-13(21(25)28-16)19(23)18(11)22/h7-8,11,16-19,22-23H,1,3,6H2,2,4-5H3/t11-,16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
IFMBCRRGRMZJDX-ZMKKGPNFSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06189666283569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3R,7S,8R,9R)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1^{3,6}]pentadeca-1(13),6(15),11-triene-12-carboxylate

> <JCHEM_LOGP>
1.8494817049999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.351358072009123

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.506600960499831

> <JCHEM_PKA_STRONGEST_BASIC>
-3.045649847502165

> <JCHEM_POLAR_SURFACE_AREA>
106.2

> <JCHEM_REFRACTIVITY>
101.2606

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R,7S,8R,9R)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1^{3,6}]pentadeca-1(13),6(15),11-triene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.070   3.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.193   2.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.667   3.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.842   1.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.372   1.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.013   0.119   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.879  -0.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.648  -2.593   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.415  -2.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.107  -0.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.627  -0.717   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.172   0.724   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.602  -1.909   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.057  -3.349   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.248  -3.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.103  -4.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.358  -5.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.702  -5.408   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.993  -2.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.138  -0.808   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.882   0.084   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.822  -1.118   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.298  -0.893   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.463  -2.518   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.027   1.617   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.772   2.509   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.428   2.258   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.539   3.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   19                                                       
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    4   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2C[C@@H]([C@@H](O)[C@@H](O)C3=C[C@@H](OC3=O)[C@@H](C(C)=C)C(O2)=C1)C(C)=C

InChI Identifier

InChI=1S/C21H24O7/c1-9(2)11-6-14-12(20(24)26-5)7-15(27-14)17(10(3)4)16-8-13(21(25)28-16)19(23)18(11)22/h7-8,11,16-19,22-23H,1,3,6H2,2,4-5H3/t11-,16-,17+,18-,19+/m1/s1

InChI Key

IFMBCRRGRMZJDX-ZMKKGPNFSA-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
Antillogorgia acerosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid esters

Alternative Parents

Substituents

Furoic acid ester
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Heteroaromatic compound
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

343873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

387976

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate (NP0297040)

MOL for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D MOL for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D SDF for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D-SDF for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

PDB for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D PDB for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

SMILES for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

INCHI for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

Structure for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)

3D Structure for NP0297040 (methyl (2r,3r,7s,8r,9r)-7,8-dihydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.1³,⁶]pentadeca-1(13),6(15),11-triene-12-carboxylate)