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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:53:05 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034093

Secondary Accession Numbers

HMDB34093

Metabolite Identification

Common Name

Physalin H

Description

2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl acetate is a sweet, floral, and fruity tasting compound. Outside of the human body, 2-Phenylethyl acetate is found, on average, in the highest concentration within ceylon cinnamons and cloves. 2-Phenylethyl acetate has also been detected, but not quantified in, several different foods, such as purple mangosteens, jujubes, common pea, cocoa beans, and agaves. This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-phenylethanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307342D          

 39 46  0  0  0  0            999 V2000
    1.1008    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -0.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8724   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
 12  6  1  0  0  0  0
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 39 27  1  0  0  0  0
 39 28  1  0  0  0  0
M  END

HMDB0034093
     RDKit          3D
Physalin H
 70 77  0  0  0  0  0  0  0  0999 V2000
   -3.6136    2.5792   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.3457   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2943   -0.7500    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.2853    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    1.0803    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    1.7555    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    1.7053    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.3995    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.7998    1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.7769    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.4104    0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.7085   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2134   -1.5698   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1697    0.7477    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.6968   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.8408   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 70  1  0
M  END


  Mrv0541 05061307342D          

 39 46  0  0  0  0            999 V2000
    1.1008    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  0  0  0  0
 22  1  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 15  2  0  0  0  0
 31 16  1  0  0  0  0
 32 19  2  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 26  1  0  0  0  0
 36 11  1  0  0  0  0
 36 27  1  0  0  0  0
 37 17  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 38 24  1  0  0  0  0
 39 27  1  0  0  0  0
 39 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034093

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3

> <INCHI_KEY>
YNEPXUIPALKHAU-UHFFFAOYSA-N

> <FORMULA>
C28H31ClO10

> <MOLECULAR_WEIGHT>
562.993

> <EXACT_MASS>
562.160574919

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53374700616345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.1108884580000002

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.528133629464753

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676499409904956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294984095219016

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
130.79219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034093
     RDKit          3D
Physalin H
 70 77  0  0  0  0  0  0  0  0999 V2000
   -3.6136    2.5792   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.3457   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    0.4558   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.7500    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.2853    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    1.0803    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    1.7555    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    1.7053    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.3995    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.7998    1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.7769    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.4104    0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.7085   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.6002   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.2480   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    1.9516   -1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.5698   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.8562   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -2.1723   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -1.2322   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.6245    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.7477    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.6968   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.8408   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.8142   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.4941   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.1944   -2.2117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.6140   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    0.1480    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -0.4361    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.6451    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.8264    2.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.6330    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -1.9311   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.6705   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -3.7207   -2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -2.3255   -0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.4978    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.4511    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    3.0862   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    3.2536   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    2.2473   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.1216   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    0.9804   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -1.4393    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    2.8197    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.9684    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.3272    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.3893   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2877   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -2.2450    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.1882   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.4954   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8494   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.2591    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.0872    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    2.7212   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3155   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    2.0064    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    3.7005   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.0454   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.6755   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.2891    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.7461    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -2.7791   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -1.8088   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -2.2219    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.0460    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -2.7855    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -3.3845    0.8669 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
  8  2  1  0
 15 11  1  0
 33 21  1  0
 14  2  1  0
 33 26  1  0
 38  4  1  0
 22 11  1  0
 38 13  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.055   1.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.567  -1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.042  -3.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.222   0.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.623  -1.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.447  -2.023   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.292   1.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.237  -2.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.307   2.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.037  -0.973   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.714   2.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.637  -0.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.708   0.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.463   1.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.095  -1.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.835   2.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.482  -1.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.176  -0.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.982  -0.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.141   1.053   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.974  -4.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.969   0.211   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.166  -0.307   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.142  -2.598   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.764   1.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.685  -2.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.110   1.014   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.668  -1.676   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       9.363   2.530   0.000  0.00  0.00          Cl+0
HETATM   30  O   UNK     0       8.497  -2.954   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.434   3.758   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.069  -1.504   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.239   2.134   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.711  -5.631   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.445  -4.197   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.330   2.480   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.610  -0.584   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.447  -4.113   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.771   0.337   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5    7                                                       
CONECT    5    4   15                                                       
CONECT    6    8   12                                                       
CONECT    7    4   25                                                       
CONECT    8    6   26                                                       
CONECT    9   13   16                                                       
CONECT   10   17   22                                                       
CONECT   11   14   36                                                       
CONECT   12    6   13   23                                                  
CONECT   13    9   12   27                                                  
CONECT   14   11   20   22                                                  
CONECT   15    5   23   30                                                  
CONECT   16    9   25   31                                                  
CONECT   17   10   24   37                                                  
CONECT   18   19   22   28                                                  
CONECT   19   18   27   32                                                  
CONECT   20   14   33   37                                                  
CONECT   21   26   34   38                                                  
CONECT   22    1   10   14   18                                             
CONECT   23    2   12   15   25                                             
CONECT   24    3   17   28   38                                             
CONECT   25    7   16   23   29                                             
CONECT   26    8   21   28   35                                             
CONECT   27   13   19   36   39                                             
CONECT   28   18   24   26   39                                             
CONECT   29   25                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   26                                                            
CONECT   36   11   27                                                       
CONECT   37   17   20                                                       
CONECT   38   21   24                                                       
CONECT   39   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   92    0
END

COMPND    HMDB0034093
HETATM    1  C1  UNL     1      -3.614   2.579  -1.100  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.300   1.346  -0.237  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.550   0.456  -0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.294  -0.750   0.473  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.395  -0.285   1.816  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.217   1.080   2.007  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.896   1.756   2.819  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.144   1.705   1.164  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.862   1.400   1.866  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.711   1.800   1.253  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.306   0.777   0.359  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.933  -0.410   0.666  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.886  -0.708  -0.263  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.229   0.600  -0.931  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.897   1.248  -0.952  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.438   1.952  -1.796  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.213  -1.570  -1.342  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.943  -0.856  -2.483  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.074  -2.172  -0.843  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.252  -1.232  -1.123  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.767  -0.624   0.152  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.170   0.748   0.355  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.811   1.697  -0.637  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.267   1.841  -0.172  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.901   2.814  -0.900  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.923   0.494  -0.458  1.00  0.00           C  
HETATM   27 CL1  UNL     1       3.724   0.194  -2.212  1.00  0.00          CL  
HETATM   28  C20 UNL     1       5.367   0.614  -0.153  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.768   0.148   1.176  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.983  -0.436   2.066  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.597  -0.645   1.719  1.00  0.00           C  
HETATM   32  O8  UNL     1       2.750  -0.826   2.623  1.00  0.00           O  
HETATM   33  C24 UNL     1       3.242  -0.633   0.271  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.789  -1.931  -0.323  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.178  -2.670  -1.581  1.00  0.00           C  
HETATM   36  O9  UNL     1      -1.970  -3.721  -2.215  1.00  0.00           O  
HETATM   37  O10 UNL     1      -3.355  -2.325  -0.973  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.054  -1.498   0.164  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.759  -2.451   1.296  1.00  0.00           C  
HETATM   40  H1  UNL     1      -4.482   3.086  -0.650  1.00  0.00           H  
HETATM   41  H2  UNL     1      -2.736   3.254  -1.087  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.775   2.247  -2.137  1.00  0.00           H  
HETATM   43  H4  UNL     1      -4.658   0.122  -1.451  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.424   0.980  -0.009  1.00  0.00           H  
HETATM   45  H6  UNL     1      -5.165  -1.439   0.322  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.298   2.820   1.279  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.908   1.968   2.847  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.805   0.327   2.211  1.00  0.00           H  
HETATM   49  H10 UNL     1      -2.530   0.389  -1.956  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.272  -1.288  -3.305  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.027  -2.245   0.279  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.258  -3.188  -1.194  1.00  0.00           H  
HETATM   53  H14 UNL     1       0.894  -0.495  -1.851  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.016  -1.849  -1.638  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.357  -1.259   0.993  1.00  0.00           H  
HETATM   56  H17 UNL     1       1.539   1.087   1.368  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.381   2.721  -0.545  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.811   1.316  -1.657  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.245   2.006   0.913  1.00  0.00           H  
HETATM   60  H21 UNL     1       3.569   3.701  -0.547  1.00  0.00           H  
HETATM   61  H22 UNL     1       5.992   0.045  -0.902  1.00  0.00           H  
HETATM   62  H23 UNL     1       5.743   1.676  -0.249  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.800   0.289   1.468  1.00  0.00           H  
HETATM   64  H25 UNL     1       5.397  -0.746   3.038  1.00  0.00           H  
HETATM   65  H26 UNL     1       3.096  -2.779  -0.143  1.00  0.00           H  
HETATM   66  H27 UNL     1       4.048  -1.809  -1.395  1.00  0.00           H  
HETATM   67  H28 UNL     1       4.754  -2.222   0.181  1.00  0.00           H  
HETATM   68  H29 UNL     1      -2.053  -2.046   2.019  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.698  -2.785   1.786  1.00  0.00           H  
HETATM   70  H31 UNL     1      -2.307  -3.385   0.867  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    8   14
CONECT    3    4   43   44
CONECT    4    5   38   45
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   46
CONECT    9   10   47   48
CONECT   10   11
CONECT   11   12   15   22
CONECT   12   13
CONECT   13   14   17   38
CONECT   14   15   49
CONECT   15   16   16
CONECT   17   18   19   35
CONECT   18   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   33   55
CONECT   22   23   56
CONECT   23   24   57   58
CONECT   24   25   26   59
CONECT   25   60
CONECT   26   27   28   33
CONECT   28   29   61   62
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   65   66   67
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39
CONECT   39   68   69   70
END

HMDB0034093
     RDKit          3D
Physalin H
 70 77  0  0  0  0  0  0  0  0999 V2000
   -3.6136    2.5792   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.3457   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    0.4558   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2943   -0.7500    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.2853    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    1.0803    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    1.7555    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    1.7053    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    1.3995    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.7998    1.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063    0.7769    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -0.4104    0.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -0.7085   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    0.6002   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968    1.2480   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    1.9516   -1.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.5698   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.8562   -2.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -2.1723   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -1.2322   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.6245    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.7477    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8112    1.6968   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.8408   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.8142   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.4941   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.1944   -2.2117 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.6140   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684    0.1480    1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832   -0.4361    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.6451    1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.8264    2.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -0.6330    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -1.9311   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -2.6705   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -3.7207   -2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -2.3255   -0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -1.4978    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -2.4511    1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    3.0862   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7360    3.2536   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    2.2473   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.1216   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240    0.9804   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -1.4393    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    2.8197    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.9684    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.3272    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.3893   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2877   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -2.2450    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -3.1882   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.4954   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8494   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.2591    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.0872    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    2.7212   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3155   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    2.0064    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    3.7005   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    0.0454   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    1.6755   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    0.2891    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965   -0.7461    3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -2.7791   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -1.8088   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -2.2219    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -2.0460    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985   -2.7855    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -3.3845    0.8669 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
  8  2  1  0
 15 11  1  0
 33 21  1  0
 14  2  1  0
 33 26  1  0
 38  4  1  0
 22 11  1  0
 38 13  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenethyl acetate	ChEBI
Acetic acid beta-phenylethyl ester	ChEBI
Acetic acid, 2-phenylethyl ester	ChEBI
Acetic acid, phenethyl ester	ChEBI
Benzylcarbinyl acetate	ChEBI
beta-Phenethyl acetate	ChEBI
beta-Phenylethyl acetate	ChEBI
Phenethyl alcohol, acetate	ChEBI
2-Phenethyl acetic acid	Generator
Acetate b-phenylethyl ester	Generator
Acetate beta-phenylethyl ester	Generator
Acetate β-phenylethyl ester	Generator
Acetic acid b-phenylethyl ester	Generator
Acetic acid β-phenylethyl ester	Generator
Acetate, 2-phenylethyl ester	Generator
Acetate, phenethyl ester	Generator
Benzylcarbinyl acetic acid	Generator
b-Phenethyl acetate	Generator
b-Phenethyl acetic acid	Generator
beta-Phenethyl acetic acid	Generator
Β-phenethyl acetate	Generator
Β-phenethyl acetic acid	Generator
b-Phenylethyl acetate	Generator
b-Phenylethyl acetic acid	Generator
beta-Phenylethyl acetic acid	Generator
Β-phenylethyl acetate	Generator
Β-phenylethyl acetic acid	Generator
Phenethyl alcohol, acetic acid	Generator
2-Phenylethyl acetic acid	Generator
2-Phenylethyl acetate, 9ci	HMDB
Acetic acid beta -phenylethyl ester	HMDB
beta -Phenethyl acetate	HMDB
beta -Phenylethyl acetate	HMDB
Ethanol, 2-phenyl-, acetate	HMDB
FEMA 2857	HMDB
Phenethyl acetate	HMDB
Phenylethyl acetate	HMDB
Phenylethyl acetate-beta	HMDB
6,7-Dehydrophysalin H	MeSH, HMDB
6-Deoxyphysalin H	MeSH, HMDB
Physalin H	MeSH

Chemical Formula

C₂₈H₃₁ClO₁₀

Average Molecular Weight

562.993

Monoisotopic Molecular Weight

562.160574919

IUPAC Name

14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

Traditional Name

14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

CAS Registry Number

70241-09-7

SMILES

CC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3

InChI Key

YNEPXUIPALKHAU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetate ester (CHEBI:31988 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034093)

Biofluid or Excreta

Urine (HMDB: HMDB0034093)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034093)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034093)

Source

Endogenous

Endogenous (HMDB: HMDB0034093)

Plant

Plant (HMDB: HMDB0034093)

Animal

Animal (HMDB: HMDB0034093)

Exogenous

Food

Food (HMDB: HMDB0034093)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034093)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034093)

Cellular process

Cell signaling (HMDB: HMDB0034093)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034093)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034093)

Nutrient

Nutrient (HMDB: HMDB0034093)

Molecular messenger

Signaling molecule (HMDB: HMDB0034093)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034093)

Emulsifier (HMDB: HMDB0034093)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	1.56	ALOGPS
logP	2.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.79 m³·mol⁻¹	ChemAxon
Polarizability	53.53 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.844	30932474
DeepCCS	[M+Na]+	234.309	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	217.0	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	224.2	32859911
AllCCS	[M+Na-2H]-	225.7	32859911
AllCCS	[M+HCOO]-	227.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin H	CC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4249.0	Standard polar	33892256
Physalin H	CC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	3648.8	Standard non polar	33892256
Physalin H	CC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4637.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin H,1TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4423.4	Semi standard non polar	33892256
Physalin H,1TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O[Si](C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4394.5	Semi standard non polar	33892256
Physalin H,1TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4223.1	Semi standard non polar	33892256
Physalin H,2TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4359.4	Semi standard non polar	33892256
Physalin H,2TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4203.3	Semi standard non polar	33892256
Physalin H,2TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC(O[Si](C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4168.2	Semi standard non polar	33892256
Physalin H,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4141.9	Semi standard non polar	33892256
Physalin H,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4006.0	Standard non polar	33892256
Physalin H,1TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4656.7	Semi standard non polar	33892256
Physalin H,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4621.2	Semi standard non polar	33892256
Physalin H,1TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4441.2	Semi standard non polar	33892256
Physalin H,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4826.6	Semi standard non polar	33892256
Physalin H,2TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4642.2	Semi standard non polar	33892256
Physalin H,2TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(Cl)CC=CC(=O)C12C)C(=O)OC35C	4604.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-9042010000-b86529c836a24120e486	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (1 TMS) - 70eV, Positive	splash10-014i-9010311000-c3c9ddce5fdc80fe72d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS ("Physalin H,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin H GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 10V, Positive-QTOF	splash10-03dj-0000090000-1382d3502308011441bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 20V, Positive-QTOF	splash10-06r2-1011090000-b5de7eab5b1eb79b8c0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 40V, Positive-QTOF	splash10-0007-6934280000-25b36534656930bbb046	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 10V, Negative-QTOF	splash10-03di-0000090000-f088d244208c9a1c1866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 20V, Negative-QTOF	splash10-0296-0000190000-cc68d597c2a2a9b18614	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 40V, Negative-QTOF	splash10-000i-0090410000-742b3342ef0b4df975cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 10V, Positive-QTOF	splash10-03di-0000090000-dc5132cebe4b4b7d285f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 20V, Positive-QTOF	splash10-03dj-0000290000-a3fa11ef5fb6bd5aa49e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 40V, Positive-QTOF	splash10-002f-7987580000-8c7e08f860d7bea2dcbe	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 10V, Negative-QTOF	splash10-03di-0000090000-d7ea36f66254bdf0a2db	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 20V, Negative-QTOF	splash10-03e9-3000090000-dde7ce7e5da909b0dc19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin H 40V, Negative-QTOF	splash10-001l-2000490000-4b391c4b7767a09e7bd2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7654

PDB ID

Not Available

ChEBI ID

31988

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Physalin H (HMDB0034093)

MOL for HMDB0034093 (Physalin H)

3D MOL for HMDB0034093 (Physalin H)

3D SDF for HMDB0034093 (Physalin H)

3D-SDF for HMDB0034093 (Physalin H)

PDB for HMDB0034093 (Physalin H)

3D PDB for HMDB0034093 (Physalin H)

SMILES for HMDB0034093 (Physalin H)

INCHI for HMDB0034093 (Physalin H)

Structure for HMDB0034093 (Physalin H)

3D Structure for HMDB0034093 (Physalin H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra