NP-MRD: Showing NP-Card for (5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid (NP0153767)

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Record Information

Version

2.0

Created at

2022-09-02 10:29:14 UTC

Updated at

2022-09-02 10:29:14 UTC

NP-MRD ID

NP0153767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid

Description

(5S)-5-(furan-3-yl)-5-hydroxy-2-[(1R,5S,9S,11R)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]Dodecan-11-yl]-3-methylpent-2-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. (5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid is found in Salvia pansamalensis. Based on a literature review very few articles have been published on (5S)-5-(furan-3-yl)-5-hydroxy-2-[(1R,5S,9S,11R)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]Dodecan-11-yl]-3-methylpent-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212292D          

 28 31  0  0  1  0            999 V2000
    1.8297    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8297    2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    4.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    4.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8252   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1682   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -1.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -1.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2310    1.5421   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.3691   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    0.1231   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.2069    0.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7071    2.4495   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.8807    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -0.2920    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.1025    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.1217    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3216    1.7526    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -0.3543    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.4822    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.8428    1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -2.2190    1.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.0324   -0.1295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4710   -1.0167   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.9852   -0.1249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0078   -2.4036    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960   -2.9017   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -1.8912   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1740   -1.8915   -0.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -0.8399   -1.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6866    0.4613   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220    1.1971    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.3668    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    0.0103    0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2591   -0.3729    2.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.1550    1.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.0293   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    2.2945   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.1398   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.8367   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    0.2392   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2104    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062    2.4949   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -1.2148   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304   -0.8313   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.7821    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -3.2099    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    0.9908   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -0.7505   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -2.0139   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -2.3494    1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -3.0751    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -1.0372   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    1.1624   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    0.2661   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    0.5915    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132    2.1640    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.6709   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    2.1306    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    0.0792    2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  2 11  2  0
 11 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
  7  6  1  0
 28 15  1  0
 22 17  1  0
 26 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  1
  5 35  1  0
 10 38  1  0
  8 37  1  0
  7 36  1  0
 15 40  1  6
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 22 45  1  6
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 14 39  1  0
M  END


  Mrv1652309022212292D          

 28 31  0  0  1  0            999 V2000
    1.8297    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8297    2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    4.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    4.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8252   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1682   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -0.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -1.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -1.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C[C@H](O)C1=COC=C1)=C([C@H]1C[C@]23COC(=O)[C@H]2CCC[C@]3(O)O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O8/c1-11(7-14(21)12-4-6-26-9-12)16(17(22)23)15-8-19-10-27-18(24)13(19)3-2-5-20(19,25)28-15/h4,6,9,13-15,21,25H,2-3,5,7-8,10H2,1H3,(H,22,23)/t13-,14+,15-,19+,20+/m1/s1

> <INCHI_KEY>
BSLNPLRZTVEYMV-MFIFYNPPSA-N

> <FORMULA>
C20H24O8

> <MOLECULAR_WEIGHT>
392.404

> <EXACT_MASS>
392.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0875358339823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(furan-3-yl)-5-hydroxy-2-[(1R,5S,9S,11R)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0^{1,5}]dodecan-11-yl]-3-methylpent-2-enoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.1697625200000006

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.555537337353185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8043553626258184

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8750435016264553

> <JCHEM_POLAR_SURFACE_AREA>
126.43

> <JCHEM_REFRACTIVITY>
95.3784

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(furan-3-yl)-5-hydroxy-2-[(1R,5S,9S,11R)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0^{1,5}]dodecan-11-yl]-3-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.415   2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.875   2.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.105   3.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.875   5.166   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.415   5.166   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.105   6.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.426   6.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.746   8.167   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.587   8.937   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.732   7.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.105   1.165   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.435   1.165   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.205  -0.168   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.205   2.499   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.875  -0.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.407  -0.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.727  -1.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.047  -0.329   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.579  -0.168   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.205  -1.575   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.712  -1.895   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.061  -2.606   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.061  -4.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.727  -4.916   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.393  -4.146   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.393  -2.606   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.987  -3.232   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.249  -1.575   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    2   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22   26                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   17   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   15                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
(5S)-5-(Furan-3-yl)-5-hydroxy-2-[(1R,5S,9S,11R)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0,]dodecan-11-yl]-3-methylpent-2-enoate	Generator

Chemical Formula

C₂₀H₂₄O₈

Average Mass

392.4040 Da

Monoisotopic Mass

392.14712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C[C@H](O)C1=COC=C1)=C([C@H]1C[C@]23COC(=O)[C@H]2CCC[C@]3(O)O1)C(O)=O

InChI Identifier

InChI=1S/C20H24O8/c1-11(7-14(21)12-4-6-26-9-12)16(17(22)23)15-8-19-10-27-18(24)13(19)3-2-5-20(19,25)28-15/h4,6,9,13-15,21,25H,2-3,5,7-8,10H2,1H3,(H,22,23)/t13-,14+,15-,19+,20+/m1/s1

InChI Key

BSLNPLRZTVEYMV-MFIFYNPPSA-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
Salvia pansamalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Unsaturated fatty acid
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aromatic alcohol
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
logP	0.58	ALOGPS
logS	-2.7	ALOGPS

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163052186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid (NP0153767)

MOL for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

3D MOL for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

3D SDF for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

3D-SDF for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

PDB for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

3D PDB for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

SMILES for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

INCHI for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

Structure for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)

3D Structure for NP0153767 ((5s)-5-(furan-3-yl)-5-hydroxy-2-[(1r,5s,9s,11r)-9-hydroxy-4-oxo-3,10-dioxatricyclo[7.3.0.0¹,⁵]dodecan-11-yl]-3-methylpent-2-enoic acid)