NP-MRD: Showing NP-Card for (3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid (NP0158345)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 15:54:44 UTC

Updated at

2022-09-02 15:54:44 UTC

NP-MRD ID

NP0158345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid

Description

(3S,6E,10Z,14E)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on (3S,6E,10Z,14E)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217542D          

 29 28  0  0  1  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -0.6336    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
    7.4479    1.2109   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803    0.0955   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272   -1.0548    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -2.1419    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.9595    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    0.0481   -1.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1175   -1.0332   -2.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.2602   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072    0.8166   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.4749    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.8384    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.2777    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    0.8938    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.8144   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    0.4311    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    1.2785    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2298    1.1717    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.3480    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367    0.3771   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.7399   -2.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    2.1301   -2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    2.2949   -3.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -1.0889   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813   -1.4107   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -0.8243    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.1919    2.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -2.3977    2.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -2.8748    3.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -3.1327    2.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    2.0831   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    1.2369    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.1928    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    1.0428   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -0.7751   -3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -1.0829   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0141   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -0.2288   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -1.2647   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    0.6907    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1377    1.8178   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -1.4483    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.5998    2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -1.3809    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    2.2254   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507   -0.0619    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    1.7222    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -0.0926   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.7178   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    2.2061   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    2.1073    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    0.3574    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249    2.3821   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    1.1528    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -0.0404   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    2.9246   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    2.2248   -3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    3.0476   -4.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436   -1.6896   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -1.4244   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570   -1.4070    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -1.6880    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -0.7187    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -2.0382    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310   -3.7094    2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468   -3.2763    4.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  1  0
 23 24  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  6  2  1  0
  2  1  2  3
  2  3  1  0
  3  5  1  0
  3  4  2  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  6
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 25 61  1  0
 25 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
M  END


  Mrv1652309022217542D          

 29 28  0  0  1  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -0.6336    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0158345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC\C(C)=C\CC\C(COC(C)=O)=C\CC\C(CO)=C/CO)C(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O6/c1-17(11-12-18(2)19(3)23(27)28)7-5-9-22(16-29-20(4)26)10-6-8-21(15-25)13-14-24/h7,10,13,18,24-25H,3,5-6,8-9,11-12,14-16H2,1-2,4H3,(H,27,28)/b17-7+,21-13+,22-10-/t18-/m0/s1

> <INCHI_KEY>
PIUYIJJDDFMMLN-VYSFRTSYSA-N

> <FORMULA>
C23H36O6

> <MOLECULAR_WEIGHT>
408.535

> <EXACT_MASS>
408.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14826193808043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6E,10Z,14E)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.2380403086666663

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.022156200181055

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.105332990938341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5275911016158927

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
116.68149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,10Z,14E)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic 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       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.288   4.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.623   4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.957   5.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.957   7.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.290   8.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.290   9.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.957  10.367   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.957  11.907   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.624   7.287   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.958   8.057   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.957   2.667   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.957   1.127   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.290   0.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.624   1.127   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.290  -1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23                                                            
CONECT   25   15   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Value	Source
(3S,6E,10Z,14E)-10-[(Acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoate	Generator

Chemical Formula

C₂₃H₃₆O₆

Average Mass

408.5350 Da

Monoisotopic Mass

408.25119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H](CC\C(C)=C\CC\C(COC(C)=O)=C\CC\C(CO)=C/CO)C(=C)C(O)=O

InChI Identifier

InChI=1S/C23H36O6/c1-17(11-12-18(2)19(3)23(27)28)7-5-9-22(16-29-20(4)26)10-6-8-21(15-25)13-14-24/h7,10,13,18,24-25H,3,5-6,8-9,11-12,14-16H2,1-2,4H3,(H,27,28)/b17-7+,21-13+,22-10-/t18-/m0/s1

InChI Key

PIUYIJJDDFMMLN-VYSFRTSYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Fatty acid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

163017674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid (NP0158345)

MOL for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

3D MOL for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

3D SDF for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

3D-SDF for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

PDB for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

3D PDB for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

SMILES for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

INCHI for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

Structure for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)

3D Structure for NP0158345 ((3s,6e,10z,14e)-10-[(acetyloxy)methyl]-16-hydroxy-14-(hydroxymethyl)-3,6-dimethyl-2-methylidenehexadeca-6,10,14-trienoic acid)