NP-MRD: Showing NP-Card for hippolidee (NP0144554)

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Record Information

Version

2.0

Created at

2022-09-01 23:33:31 UTC

Updated at

2022-09-01 23:33:31 UTC

NP-MRD ID

NP0144554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hippolidee

Description

Hippolide E belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. hippolidee is found in Hippospongia lachne. Based on a literature review very few articles have been published on Hippolide E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201332D          

 29 29  0  0  1  0            999 V2000
   -3.7191   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
   -8.0366    1.3393   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4047    0.1934   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2143   -0.8700   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    0.1116   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544    1.1485   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.6749    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -0.3918    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.7741   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1210   -0.1708    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -1.2389    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.6419    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -0.5843    1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    0.6285    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.7786    2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    0.1783    2.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.3494    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.8935    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    0.1921   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -1.1242   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174   -1.1213   -1.6335 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8335   -0.6697   -2.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.5089   -3.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.1528   -4.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    0.8056   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -0.1348   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -0.1760    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722   -1.3521    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.2711    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.2266    0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481    2.2918   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    1.4532    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1424    1.2229   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8186   -1.8917   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2969   -0.7519   -3.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2594   -0.8779   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -0.7065   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    1.6681   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    1.9982   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271    0.2604    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.5599    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -1.9252   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -1.9741   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -2.5345    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    0.8057    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862   -2.1622   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.8909   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -2.5656    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.9631    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    0.8381    3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    1.5214    1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    0.4463    2.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.7378    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    1.1315    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.3104    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    1.0739    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -0.6444    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    0.6655   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -1.7058    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -1.7491   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -2.1370   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    1.6853   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -0.1779    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    0.7071    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562   -2.1289   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    2.3539    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    2.5369   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    2.9687    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 28  1  0
 28 29  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
 24 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
M  END


  Mrv1652309022201332D          

 29 29  0  0  1  0            999 V2000
   -3.7191   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24-23(18-27)16-25(28)29-24/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/b20-10+,21-12+,22-14+/t24-/m1/s1

> <INCHI_KEY>
ZPTKQNSPWUWKEN-QAXNIAIFSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58672341299655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(2E)-4-hydroxy-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]but-2-en-1-yl]-4-(hydroxymethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.907251736666668

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.608207461766447

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.528461371340287

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9452071088562706

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
124.02999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-[(2E)-4-hydroxy-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]but-2-en-1-yl]-4-(hydroxymethyl)-5H-furan-2-one

> <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      -6.942  20.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.609  19.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.275  20.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.609  18.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.275  17.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.275  15.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.941  15.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.608  15.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.941  13.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.608  12.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.608  11.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.274  10.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060  11.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.274   9.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.941   5.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₄

Average Mass

402.5750 Da

Monoisotopic Mass

402.27701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(CO)=C/C[C@H]1OC(=O)C=C1CO

InChI Identifier

InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24-23(18-27)16-25(28)29-24/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/b20-10+,21-12+,22-14+/t24-/m1/s1

InChI Key

ZPTKQNSPWUWKEN-QAXNIAIFSA-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
Hippospongia lachne	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Long chain fatty alcohol
Fatty alcohol
2-furanone
Fatty acyl
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

diterpene lactone (CHEBI:67736 )

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

26334468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hippolidee (NP0144554)

MOL for NP0144554 (hippolidee)

3D MOL for NP0144554 (hippolidee)

3D SDF for NP0144554 (hippolidee)

3D-SDF for NP0144554 (hippolidee)

PDB for NP0144554 (hippolidee)

3D PDB for NP0144554 (hippolidee)

SMILES for NP0144554 (hippolidee)

INCHI for NP0144554 (hippolidee)

Structure for NP0144554 (hippolidee)

3D Structure for NP0144554 (hippolidee)