NP-MRD: Showing NP-Card for Santinol B (NP0043267)

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Record Information

Version

2.0

Created at

2021-06-21 00:43:28 UTC

Updated at

2021-06-30 00:18:51 UTC

NP-MRD ID

NP0043267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Santinol B

Provided By

JEOL Database JEOL Logo

Description

2-Hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Santinol B is found in Helichrysum italicum subsp. microphyllum. It was first documented in 2013 (Taglialatela-Scafati, O., et al.). Based on a literature review very few articles have been published on 2-hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 38 37  0  0  0  0            999 V2000
   -4.3787   -1.1970   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.1263   -4.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -2.4317   -3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.4504   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.8149   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.4469   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.4722   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.2352   -2.9376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3056    0.4231   -1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3437    1.3179   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    1.0024   -1.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5284    0.6076    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.1956    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    2.0004    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.7024    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.5127    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.4897    3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.6091    3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.2676   -5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.6648   -6.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.9597   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.6204   -4.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.2992   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -3.8415   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -3.0070   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.2103   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2895   -3.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.5190   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.6403   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.6060   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.0961   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.3398    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.4031    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3485    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.1696    4.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6187    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.2502    4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.5168    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
 13 15  1  0  0  0  0
  5  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  2  0  0  0  0
 15 17  2  0  0  0  0
  2  1  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  2 22  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 10 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.3787   -1.1970   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.1263   -4.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -2.4317   -3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.4504   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.8149   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.4469   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.4722   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.2352   -2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.4231   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    1.3179   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    1.0024   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.6076    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.1956    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    2.0004    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.7024    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.5127    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.4897    3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.6091    3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.2676   -5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.6648   -6.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.9597   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.6204   -4.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.2992   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -3.8415   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -3.0070   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.2103   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2895   -3.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.5190   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.6403   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.6060   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.0961   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.3398    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.4031    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3485    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.1696    4.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6187    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.2502    4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.5168    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
 13 15  1  0
  5  3  1  0
 12 13  1  0
  3  4  1  0
  8  9  1  0
  3  2  2  0
 15 17  2  0
  2  1  1  0
  9 11  1  0
  5  6  2  0
  9 10  1  0
 11 12  1  0
  8  7  1  0
 15 16  1  0
 13 14  2  0
 17 18  1  0
 17 35  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 30  1  0
 11 31  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  2 22  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 10 29  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END


  Mrv1652306212102433D          

 38 37  0  0  0  0            999 V2000
   -4.3787   -1.1970   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.1263   -4.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -2.4317   -3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.4504   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.8149   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.4469   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.4722   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.2352   -2.9376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3056    0.4231   -1.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3437    1.3179   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    1.0024   -1.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5284    0.6076    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.1956    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    2.0004    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.7024    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.5127    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.4897    3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.6091    3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.2676   -5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.6648   -6.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.9597   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.6204   -4.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.2992   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -3.8415   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -3.0070   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.2103   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2895   -3.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.5190   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.6403   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.6060   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.0961   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.3398    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.4031    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3485    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.1696    4.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6187    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.2502    4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.5168    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
 13 15  1  0  0  0  0
  5  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  2  0  0  0  0
 15 17  2  0  0  0  0
  2  1  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  2 22  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
 10 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])(C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O5/c1-5-9(3)12(15)17-7-11(14)8-18-13(16)10(4)6-2/h5-6,11,14H,7-8H2,1-4H3/b9-5-,10-6-

> <INCHI_KEY>
JTFXJLHJWPHOLY-OZDSWYPASA-N

> <FORMULA>
C13H20O5

> <MOLECULAR_WEIGHT>
256.298

> <EXACT_MASS>
256.131073744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.409581693218513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.586860446666668

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.629963485606325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.398053971395793

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
68.1757

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -4.3787   -1.1970   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.1263   -4.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -2.4317   -3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.4504   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.8149   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.4469   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.4722   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.2352   -2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.4231   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    1.3179   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    1.0024   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.6076    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.1956    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    2.0004    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.7024    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.5127    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.4897    3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.6091    3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.2676   -5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.6648   -6.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.9597   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.6204   -4.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.2992   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -3.8415   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -3.0070   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.2103   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2895   -3.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.5190   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.6403   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.6060   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.0961   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.3398    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.4031    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3485    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.1696    4.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6187    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.2502    4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.5168    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
 13 15  1  0
  5  3  1  0
 12 13  1  0
  3  4  1  0
  8  9  1  0
  3  2  2  0
 15 17  2  0
  2  1  1  0
  9 11  1  0
  5  6  2  0
  9 10  1  0
 11 12  1  0
  8  7  1  0
 15 16  1  0
 13 14  2  0
 17 18  1  0
 17 35  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 30  1  0
 11 31  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  2 22  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 10 29  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.379  -1.197  -5.558  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.707  -2.126  -4.432  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.946  -2.432  -3.363  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.364  -3.450  -2.344  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.622  -1.815  -3.085  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.658  -2.447  -2.680  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.676  -0.472  -3.257  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.463   0.235  -2.938  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.306   0.423  -1.421  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.344   1.318  -0.988  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.080   1.002  -1.089  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.528   0.608   0.228  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.082   1.196   1.284  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.998   2.000   1.211  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.525   0.702   2.549  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.013   0.513   2.546  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.221   0.490   3.650  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.707   0.609   3.793  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.947  -0.268  -5.456  0.00  0.00           H+0
HETATM   20  H   UNK     0      -4.659  -1.665  -6.507  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.314  -0.960  -5.624  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.673  -2.620  -4.533  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.672  -4.299  -2.342  0.00  0.00           H+0
HETATM   24  H   UNK     0      -5.368  -3.841  -2.543  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.375  -3.007  -1.343  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.539   1.210  -3.432  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.606  -0.290  -3.378  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.466  -0.519  -0.887  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.113   1.640  -0.090  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.836   0.606  -1.775  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.098   2.096  -1.165  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.406   0.340   3.554  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.514   1.403   2.150  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.293  -0.349   1.930  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.284   0.170   4.560  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.236   0.619   2.838  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.086  -0.250   4.357  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.958   1.517   4.349  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    3    1   22                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   23   24   25                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9    7   26   27                                             
CONECT    9    8   11   10   28                                             
CONECT   10    9   29                                                       
CONECT   11    9   12   30   31                                             
CONECT   12   13   11                                                       
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   17   16                                                  
CONECT   16   15   32   33   34                                             
CONECT   17   15   18   35                                                  
CONECT   18   17   36   37   38                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    8                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   16                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

RDKit          3D

38 37  0  0  0  0  0  0  0  0999 V2000
   -4.3787   -1.1970   -5.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.1263   -4.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -2.4317   -3.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -3.4504   -2.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.8149   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.4469   -2.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -0.4722   -3.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.2352   -2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056    0.4231   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    1.3179   -0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800    1.0024   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.6076    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.1956    1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    2.0004    1.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    0.7024    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134    0.5127    2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.4897    3.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066    0.6091    3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.2676   -5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -1.6648   -6.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -0.9597   -5.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.6204   -4.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.2992   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677   -3.8415   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -3.0070   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.2103   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2895   -3.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -0.5190   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.6403   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.6060   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.0961   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    0.3398    3.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    1.4031    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.3485    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.1696    4.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362    0.6187    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -0.2502    4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583    1.5168    4.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
 13 15  1  0
  5  3  1  0
 12 13  1  0
  3  4  1  0
  8  9  1  0
  3  2  2  0
 15 17  2  0
  2  1  1  0
  9 11  1  0
  5  6  2  0
  9 10  1  0
 11 12  1  0
  8  7  1  0
 15 16  1  0
 13 14  2  0
 17 18  1  0
 17 35  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 11 30  1  0
 11 31  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  2 22  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
 10 29  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2-Hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₁₃H₂₀O₅

Average Mass

256.2980 Da

Monoisotopic Mass

256.13107 Da

IUPAC Name

2-hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoate

Traditional Name

2-hydroxy-3-{[(2Z)-2-methylbut-2-enoyl]oxy}propyl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])(C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C13H20O5/c1-5-9(3)12(15)17-7-11(14)8-18-13(16)10(4)6-2/h5-6,11,14H,7-8H2,1-4H3/b9-5-,10-6-

InChI Key

JTFXJLHJWPHOLY-OZDSWYPASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Helichrysum italicum subsp. Microphyllum	JEOL database	Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
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
logP	2.15	ALOGPS
logP	2.59	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.18 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

71659019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taglialatela-Scafati, O., et al. (2013). Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013). J. Nat. Prod..

Showing NP-Card for Santinol B (NP0043267)

MOL for NP0043267 (Santinol B)

3D MOL for NP0043267 (Santinol B)

3D SDF for NP0043267 (Santinol B)

3D-SDF for NP0043267 (Santinol B)

PDB for NP0043267 (Santinol B)

3D PDB for NP0043267 (Santinol B)

SMILES for NP0043267 (Santinol B)

INCHI for NP0043267 (Santinol B)

Structure for NP0043267 (Santinol B)

3D Structure for NP0043267 (Santinol B)