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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:16 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039080

Secondary Accession Numbers

HMDB39080

Metabolite Identification

Common Name

Physalin N

Description

Physalin N belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). Physalin N is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241209362D          

 38 45  0  0  0  0            999 V2000
   -3.5763   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095   -1.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0039080
     RDKit          3D
Physalin N
 68 75  0  0  0  0  0  0  0  0999 V2000
    3.8612   -1.2172   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.3519    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.0093    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.5975    2.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -0.9012    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.0511    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    1.0730   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.9796    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.0656    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.1216    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.2464    1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.8528   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.3747    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -1.5760   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -2.2778    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.2036   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.3686   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -3.2183    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8754   -1.1884    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1156   -0.3430    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0105   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1611   -0.1907   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.5763   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2424   -1.0975   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -1.6437    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    0.0781    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7685    0.9575   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    3.0254    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7203   -1.2602   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7179   -0.8672   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9201    0.1018   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    1.5734   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    1.6512   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5017    2.7375   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.9303   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 68  1  0
M  END


  Mrv0541 02241209362D          

 38 45  0  0  0  0            999 V2000
   -3.5763   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763   -1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039080

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O10/c1-23-10-17-25(3)28-19(23)20(31)27(38-28,35-11-14(23)21(32)36-17)18-13(7-8-26(28,34)22(33)37-25)24(2)12(9-15(18)29)5-4-6-16(24)30/h4,6,9,13-15,17-19,29,34H,5,7-8,10-11H2,1-3H3

> <INCHI_KEY>
NYNVPVLQKXUEJM-UHFFFAOYSA-N

> <FORMULA>
C28H30O10

> <MOLECULAR_WEIGHT>
526.5318

> <EXACT_MASS>
526.18389718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
52.217957425967256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,16-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]nonacosa-11,14-diene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.6151885766666654

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.519960233641644

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.076724166744823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0759136077694276

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
126.85629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,16-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]nonacosa-11,14-diene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039080
     RDKit          3D
Physalin N
 68 75  0  0  0  0  0  0  0  0999 V2000
    3.8612   -1.2172   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.3519    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.0093    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.5975    2.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -0.9012    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.0511    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    1.0730   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.9796    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.0656    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.1216    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.2464    1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.8528   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.3747    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -1.5760   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -2.2778    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.2036   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.3686   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -3.2183    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -4.4292    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -2.5322    0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -1.1884    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1680    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -0.3430    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0105   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7587   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    1.0882   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    2.0171   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6442   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    2.0936    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.8418   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.0736    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8437    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.1907   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.5763   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.9128   -2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.9357    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    2.9001    1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.8255    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -0.8388   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.2362   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -1.0975   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -1.6437    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    0.0781    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.1084    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.9575   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    3.0254    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.9725   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    3.2299    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.9272   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.4409    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.2602   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.3070   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.3387    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.7622    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -3.3619   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.2884    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -2.0665    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.2265    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.9799    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179   -0.8672   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    0.6655   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.1018   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    1.5734   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    1.6512   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    2.7720   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    3.7162   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    2.7375   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.9303   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  0
 36 38  1  0
  8  2  1  0
 30 12  1  0
 13  2  1  0
 32 16  1  0
 32 21  1  0
 38 23  1  0
 33 25  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 33 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.676  -1.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.676  -3.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.340  -4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.006  -3.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.006  -1.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.340  -1.148   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.670  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.336  -3.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336  -1.918   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.670  -1.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005  -1.148   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005   0.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.336   1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.670   0.389   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.326   1.156   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.659   0.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.659  -1.148   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.991   1.156   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.991   2.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.659   3.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.326   2.696   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.991   4.235   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.329   1.931   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.329   3.463   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.167   3.095   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.777   1.727   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.340   0.389   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.006  -0.373   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.097  -0.703   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.086  -0.057   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.751  -2.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.676   4.235   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.329   0.389   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.326  -1.918   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.659   1.931   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.326   4.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.271   2.127   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.002  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   27                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   38                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   17   30   34                                             
CONECT   12   13   15   26   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12   16   21   30                                             
CONECT   16   15   17   18                                                  
CONECT   17   11   16   31                                                  
CONECT   18   16   19   23   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   15   20   25   36                                             
CONECT   22   20   24                                                       
CONECT   23   18   24   33                                                  
CONECT   24   22   23   32                                                  
CONECT   25   21   26                                                       
CONECT   26   12   25   37                                                  
CONECT   27    6                                                            
CONECT   28    5                                                            
CONECT   29   12                                                            
CONECT   30   11   15                                                       
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   23   34                                                       
CONECT   34   11   33                                                       
CONECT   35   18                                                            
CONECT   36   21                                                            
CONECT   37   26                                                            
CONECT   38    8                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

COMPND    HMDB0039080
HETATM    1  C1  UNL     1       3.861  -1.217  -1.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.371  -0.352   0.140  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.003  -1.009   1.349  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.350  -1.598   2.211  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.475  -0.901   1.433  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.121   0.051   0.785  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.460   1.073  -0.063  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.995   0.980   0.083  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.272   2.066   0.163  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.790   2.122   0.317  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.400   2.246   1.643  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.226   0.853  -0.321  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.885  -0.375   0.224  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.275  -1.576  -0.472  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.253  -2.278   0.425  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.128  -2.204  -0.181  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.045  -2.369  -1.569  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.024  -3.218   0.409  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.721  -4.429   0.544  1.00  0.00           O  
HETATM   20  O5  UNL     1      -3.188  -2.532   0.743  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.875  -1.188   1.056  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.471  -1.168   2.513  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.116  -0.343   0.931  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.473   0.011  -0.472  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.298   0.759  -1.067  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.708   1.088  -2.504  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.072   2.017  -0.309  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.713   2.644  -0.519  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.736   2.094   0.265  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.291   0.842  -0.176  1.00  0.00           C  
HETATM   31  O7  UNL     1      -0.765  -0.074   0.726  1.00  0.00           O  
HETATM   32  C25 UNL     1      -1.761  -0.844   0.146  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.161  -0.191  -1.142  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.916   0.576  -1.479  1.00  0.00           C  
HETATM   35  O8  UNL     1      -0.496   0.913  -2.555  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.406   1.936   1.131  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.140   2.900   1.869  1.00  0.00           O  
HETATM   38  O10 UNL     1      -4.005   0.825   1.696  1.00  0.00           O  
HETATM   39  H1  UNL     1       4.884  -0.839  -1.331  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.030  -2.236  -0.686  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.242  -1.098  -1.924  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.965  -1.644   2.050  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.195   0.078   0.885  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.765   2.108   0.255  1.00  0.00           H  
HETATM   45  H7  UNL     1       5.768   0.957  -1.138  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.842   3.025   0.108  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.441   2.972  -0.294  1.00  0.00           H  
HETATM   48  H10 UNL     1       1.228   3.230   1.791  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.487   0.927  -1.397  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.625  -0.441   1.318  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.720  -1.260  -1.381  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.025  -2.307  -0.834  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.568  -3.339   0.584  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.298  -1.762   1.402  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.038  -3.362  -1.722  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.401  -1.288   3.107  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.844  -2.066   2.743  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.010  -0.226   2.821  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.959  -0.980   1.330  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.718  -0.867  -1.105  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.342   0.665  -0.466  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.920   0.102  -2.985  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.905   1.573  -3.061  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.664   1.651  -2.529  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.802   2.772  -0.732  1.00  0.00           H  
HETATM   66  H28 UNL     1      -1.818   3.716  -0.157  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.502   2.738  -1.586  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.389  -0.930  -1.945  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    8   13
CONECT    3    4    4    5
CONECT    5    6    6   42
CONECT    6    7   43
CONECT    7    8   44   45
CONECT    8    9    9
CONECT    9   10   46
CONECT   10   11   12   47
CONECT   11   48
CONECT   12   13   30   49
CONECT   13   14   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   18   32
CONECT   17   55
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   23   32
CONECT   22   56   57   58
CONECT   23   24   38   59
CONECT   24   25   60   61
CONECT   25   26   27   33
CONECT   26   62   63   64
CONECT   27   28   36   65
CONECT   28   29   66   67
CONECT   29   30
CONECT   30   31   34
CONECT   31   32
CONECT   32   33
CONECT   33   34   68
CONECT   34   35   35
CONECT   36   37   37   38
END

HMDB0039080
     RDKit          3D
Physalin N
 68 75  0  0  0  0  0  0  0  0999 V2000
    3.8612   -1.2172   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.3519    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026   -1.0093    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.5975    2.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -0.9012    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    0.0511    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    1.0730   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.9796    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    2.0656    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.1216    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.2464    1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.8528   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.3747    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -1.5760   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -2.2778    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.2036   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -2.3686   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -3.2183    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -4.4292    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -2.5322    0.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -1.1884    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.1680    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -0.3430    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    0.0105   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    0.7587   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    1.0882   -2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    2.0171   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6442   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    2.0936    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.8418   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.0736    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614   -0.8437    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.1907   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163    0.5763   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.9128   -2.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.9357    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    2.9001    1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    0.8255    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -0.8388   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.2362   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -1.0975   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -1.6437    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952    0.0781    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.1084    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685    0.9575   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    3.0254    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    2.9725   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    3.2299    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.9272   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.4409    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.2602   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -2.3070   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -3.3387    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -1.7622    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -3.3619   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -1.2884    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -2.0665    2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.2265    2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591   -0.9799    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179   -0.8672   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    0.6655   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201    0.1018   -2.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    1.5734   -3.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643    1.6512   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    2.7720   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    3.7162   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    2.7375   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.9303   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  2  0
 36 38  1  0
  8  2  1  0
 30 12  1  0
 13  2  1  0
 32 16  1  0
 32 21  1  0
 38 23  1  0
 33 25  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 33 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₁₀

Average Molecular Weight

526.5318

Monoisotopic Molecular Weight

526.18389718

IUPAC Name

5,16-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]nonacosa-11,14-diene-4,10,22,29-tetrone

Traditional Name

5,16-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]nonacosa-11,14-diene-4,10,22,29-tetrone

CAS Registry Number

70286-65-6

SMILES

CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H30O10/c1-23-10-17-25(3)28-19(23)20(31)27(38-28,35-11-14(23)21(32)36-17)18-13(7-8-26(28,34)22(33)37-25)24(2)12(9-15(18)29)5-4-6-16(24)30/h4,6,9,13-15,17-19,29,34H,5,7-8,10-11H2,1-3H3

InChI Key

NYNVPVLQKXUEJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039080)

Biofluid or Excreta

Urine (HMDB: HMDB0039080)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039080)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039080)

Source

Endogenous

Endogenous (HMDB: HMDB0039080)

Plant

Plant (HMDB: HMDB0039080)

Animal

Animal (HMDB: HMDB0039080)

Exogenous

Food

Food (HMDB: HMDB0039080)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039080)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039080)

Cellular process

Cell signaling (HMDB: HMDB0039080)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039080)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039080)

Nutrient

Nutrient (HMDB: HMDB0039080)

Molecular messenger

Signaling molecule (HMDB: HMDB0039080)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039080)

Emulsifier (HMDB: HMDB0039080)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	252 - 254 °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	1.21 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.1	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	126.86 m³·mol⁻¹	ChemAxon
Polarizability	52.22 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
DarkChem	[M+H]+	220.048	31661259
DarkChem	[M-H]-	208.073	31661259
DeepCCS	[M-2H]-	252.988	30932474
DeepCCS	[M+Na]+	228.412	30932474
AllCCS	[M+H]+	216.3	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	220.1	32859911
AllCCS	[M+Na-2H]-	221.2	32859911
AllCCS	[M+HCOO]-	222.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin N	CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4154.1	Standard polar	33892256
Physalin N	CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	3535.5	Standard non polar	33892256
Physalin N	CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4496.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin N,1TMS,isomer #1	CC12C(=O)C=CCC1=CC(O)C1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4269.8	Semi standard non polar	33892256
Physalin N,1TMS,isomer #1	CC12C(=O)C=CCC1=CC(O)C1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4269.8	Semi standard non polar	33892256
Physalin N,1TMS,isomer #2	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C)C1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4230.2	Semi standard non polar	33892256
Physalin N,1TMS,isomer #2	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C)C1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4230.2	Semi standard non polar	33892256
Physalin N,1TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4101.6	Semi standard non polar	33892256
Physalin N,1TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4101.6	Semi standard non polar	33892256
Physalin N,2TMS,isomer #1	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C)C1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4207.4	Semi standard non polar	33892256
Physalin N,2TMS,isomer #1	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C)C1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4207.4	Semi standard non polar	33892256
Physalin N,2TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4085.4	Semi standard non polar	33892256
Physalin N,2TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4085.4	Semi standard non polar	33892256
Physalin N,2TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C(O[Si](C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4046.0	Semi standard non polar	33892256
Physalin N,2TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4C(O[Si](C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4046.0	Semi standard non polar	33892256
Physalin N,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C(O[Si](C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4024.0	Semi standard non polar	33892256
Physalin N,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4C(O[Si](C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	3932.1	Standard non polar	33892256
Physalin N,1TBDMS,isomer #1	CC12C(=O)C=CCC1=CC(O)C1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4510.1	Semi standard non polar	33892256
Physalin N,1TBDMS,isomer #1	CC12C(=O)C=CCC1=CC(O)C1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4510.1	Semi standard non polar	33892256
Physalin N,1TBDMS,isomer #2	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4457.5	Semi standard non polar	33892256
Physalin N,1TBDMS,isomer #2	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(O)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4457.5	Semi standard non polar	33892256
Physalin N,1TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4329.2	Semi standard non polar	33892256
Physalin N,1TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4329.2	Semi standard non polar	33892256
Physalin N,2TBDMS,isomer #1	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4677.4	Semi standard non polar	33892256
Physalin N,2TBDMS,isomer #1	CC12C(=O)C=CCC1=CC(O[Si](C)(C)C(C)(C)C)C1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4677.4	Semi standard non polar	33892256
Physalin N,2TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4542.6	Semi standard non polar	33892256
Physalin N,2TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C(O)C=C2CC=CC(=O)C21C)C(=O)OC35C	4542.6	Semi standard non polar	33892256
Physalin N,2TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C(O[Si](C)(C)C(C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4494.3	Semi standard non polar	33892256
Physalin N,2TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4C(O[Si](C)(C)C(C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4494.3	Semi standard non polar	33892256
Physalin N,3TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C(O[Si](C)(C)C(C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4691.3	Semi standard non polar	33892256
Physalin N,3TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4C(O[Si](C)(C)C(C)(C)C)C=C2CC=CC(=O)C21C)C(=O)OC35C	4519.5	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 N GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1920200000-6c8bb8b1ada15f17bc1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin N GC-MS (2 TMS) - 70eV, Positive	splash10-0200-4090017000-6c2e8117c6c9561fc603	2017-10-06	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 N 10V, Positive-QTOF	splash10-0a6r-0000290000-3573f4fc6e109732cf83	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 20V, Positive-QTOF	splash10-0a6u-1100980000-e7f04a9147577b82cf2a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 40V, Positive-QTOF	splash10-0006-1100900000-7eea91de1761b7b361f8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 10V, Negative-QTOF	splash10-004i-0000390000-0454e6c30f87d6a550c3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 20V, Negative-QTOF	splash10-057i-0000890000-04971c966f083760077e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 40V, Negative-QTOF	splash10-000i-0840910000-279e3bdbddf48c5d84d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 10V, Positive-QTOF	splash10-004i-0000090000-6b8f13942a0358bf3cd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 20V, Positive-QTOF	splash10-004i-0402890000-f02c8b5994c1bd3b076a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 40V, Positive-QTOF	splash10-002o-0900100000-84fe7325d6ea06210427	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 10V, Negative-QTOF	splash10-004i-0000090000-a09e301130798fa02997	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 20V, Negative-QTOF	splash10-004i-0000290000-4beaefb8e0d2592583e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin N 40V, Negative-QTOF	splash10-002b-0610930000-88c5ad4a9d5450fa92c6	2021-09-23	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

FDB018580

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

131752539

PDB ID

Not Available

ChEBI ID

Not Available

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 N (HMDB0039080)

MOL for HMDB0039080 (Physalin N)

3D MOL for HMDB0039080 (Physalin N)

3D SDF for HMDB0039080 (Physalin N)

3D-SDF for HMDB0039080 (Physalin N)

PDB for HMDB0039080 (Physalin N)

3D PDB for HMDB0039080 (Physalin N)

SMILES for HMDB0039080 (Physalin N)

INCHI for HMDB0039080 (Physalin N)

Structure for HMDB0039080 (Physalin N)

3D Structure for HMDB0039080 (Physalin N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra