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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:09:29 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039631

Secondary Accession Numbers

HMDB39631

Metabolite Identification

Common Name

Physagulin F

Description

Physagulin F belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review a small amount of articles have been published on Physagulin F.

Structure

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


  Mrv0541 02241207562D          

 39 44  0  0  0  0            999 V2000
    2.0504    0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -2.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -1.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -2.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END

HMDB0039631
     RDKit          3D
Physagulin F
 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.3084    5.6036   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    4.7688   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    5.2633    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    3.4462   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.6216   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.1047   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.8337   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.8830   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.0551   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.2600   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -0.0668    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -1.3376   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.2468    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -3.1967   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -2.2311    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -3.1440    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.2679    2.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -1.1918    3.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.3772    1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.6107    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.1203    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.8535    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.1868    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.6802   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.8289   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.4369    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    0.7846   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.4534    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.6528    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.6518    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.4149   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -2.8589    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -3.4653   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -2.7426   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.3147   -0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -1.2694   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -0.9712   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.4180    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.9671    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    6.6461   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    5.2102   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4701    3.2565    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.8144   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2074    0.5257   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.3160   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.2731    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.8874   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -1.2025   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8115   -4.1051   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660   -2.7932   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -4.2115    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -2.9233    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -2.9492    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.8151    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.7593    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.2990    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -1.3311    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.3496    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -2.3178    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9839   -0.9972   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.1471   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    1.2695    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    2.4999    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.8996   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.4080   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -0.9760    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
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 15 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
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 29 30  1  0
 29 31  1  0
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 36 37  1  0
 25 38  1  0
 38 39  1  0
 38  5  1  0
  8  6  1  0
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 38 20  1  0
 36 24  1  0
 36 29  1  0
  1 40  1  0
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 21 58  1  0
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 24 65  1  0
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 26 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
M  END


  Mrv0541 02241207562D          

 39 44  0  0  0  0            999 V2000
    2.0504    0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5619    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7767   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039631

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3

> <INCHI_KEY>
XIINLGCQYPFDPD-UHFFFAOYSA-N

> <FORMULA>
C30H40O9

> <MOLECULAR_WEIGHT>
544.6332

> <EXACT_MASS>
544.267232878

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.79484685552286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.185785461333332

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41133670863545

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.81652366911096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2602425632033745

> <JCHEM_POLAR_SURFACE_AREA>
142.89000000000001

> <JCHEM_REFRACTIVITY>
138.65939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039631
     RDKit          3D
Physagulin F
 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.3084    5.6036   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    4.7688   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    5.2633    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    3.4462   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.6216   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.1047   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.8337   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.8830   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.0551   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.2600   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -0.0668    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -1.3376   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.2468    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -3.1967   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -2.2311    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -3.1440    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.2679    2.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -1.1918    3.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.3772    1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.6107    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.1203    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.8535    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.1868    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.6802   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.8289   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.4369    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    0.7846   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.4534    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.6528    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.6518    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.4149   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -2.8589    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -3.4653   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -2.7426   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.3147   -0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -1.2694   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -0.9712   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.4180    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.9671    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    6.6461   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    5.2102   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    5.6579   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    3.2565    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.8144   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.9783    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.0951   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.5257   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.3160   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.2731    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.8874   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -1.2025   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -3.5146   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -4.1051   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660   -2.7932   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -4.2115    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -2.9233    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -2.9492    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.8151    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.7593    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.2990    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -1.3311    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.3496    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -2.3178    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.9081    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.9972   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.1471   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    1.2695    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    2.4999    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.8996   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.4080   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -0.9760    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -1.0377    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -1.3086   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -3.4330    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -4.5164    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.8328   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.0780   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -0.8965   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    1.3608    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38  5  1  0
  8  6  1  0
 19 11  1  0
 38 20  1  0
 36 24  1  0
 36 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  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  O   UNK     0       3.827   1.444   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.798   2.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.273   4.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.782   4.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.254   5.833   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.651  -5.066   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.651  -3.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.986  -4.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.316  -3.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.316  -1.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.986  -1.213   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.986   0.327   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.291  -3.156   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.813  -1.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.720  -0.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.813   0.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.291   2.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.262   3.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.316   3.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.809   3.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.334   1.760   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.363   0.617   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.490  -2.745   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.649  -1.213   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.984  -1.983   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.984  -3.523   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.317  -4.293   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.317  -5.833   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.490   1.857   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.649   0.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.984   1.097   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.317   0.327   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.317  -1.213   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.651  -1.983   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.651  -0.445   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.346   0.959   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.831  -3.156   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.601  -4.491   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.601  -1.821   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   27   34                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11                                                            
CONECT   13   14   37                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   30   36                                             
CONECT   17    2   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    4   19   21                                                  
CONECT   21    1   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25   30                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27    7   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   16   24   29   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   25   32   34                                                  
CONECT   34    7   11   33   35                                             
CONECT   35   34                                                            
CONECT   36   15   16                                                       
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0039631
HETATM    1  C1  UNL     1      -2.308   5.604  -0.886  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.258   4.769  -0.262  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.530   5.263   0.642  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.035   3.446  -0.636  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.055   2.622  -0.074  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.950   2.105  -0.993  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.951   0.834  -1.516  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.551   0.883  -0.269  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.020   1.055  -0.135  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.616   1.260  -1.576  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.844  -0.067   0.401  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.831  -1.338  -0.360  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.888  -2.247   0.138  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.597  -3.197  -0.778  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.223  -2.231   1.416  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.279  -3.144   1.931  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.597  -1.268   2.311  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.851  -1.192   3.534  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.652  -0.377   1.767  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.611   0.611   0.869  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.226   1.120   2.153  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.325  -0.853   1.052  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.157  -1.187   1.101  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.726  -0.680  -0.188  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.702   0.829  -0.185  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.016   1.437   0.314  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.234   0.785  -0.318  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.336   1.453   0.221  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.177  -0.653   0.140  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.929  -0.652   1.505  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.452  -1.415  -0.086  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.250  -2.859   0.197  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.096  -3.465  -0.002  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.964  -2.743  -0.511  1.00  0.00           C  
HETATM   35  O8  UNL     1      -1.912  -3.315  -0.889  1.00  0.00           O  
HETATM   36  C28 UNL     1      -3.020  -1.269  -0.604  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.246  -0.971  -2.095  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.644   1.418   0.668  1.00  0.00           C  
HETATM   39  O9  UNL     1      -1.138   1.967   1.848  1.00  0.00           O  
HETATM   40  H1  UNL     1      -1.905   6.646  -0.934  1.00  0.00           H  
HETATM   41  H2  UNL     1      -2.475   5.210  -1.910  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.237   5.658  -0.299  1.00  0.00           H  
HETATM   43  H4  UNL     1       0.470   3.257   0.701  1.00  0.00           H  
HETATM   44  H5  UNL     1       1.580   2.814  -1.509  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.274   1.978   0.384  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.700   1.095  -1.453  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.207   0.526  -2.261  1.00  0.00           H  
HETATM   48  H9  UNL     1       3.506   2.316  -1.878  1.00  0.00           H  
HETATM   49  H10 UNL     1       4.943   0.273   0.341  1.00  0.00           H  
HETATM   50  H11 UNL     1       2.870  -1.887  -0.129  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.889  -1.202  -1.464  1.00  0.00           H  
HETATM   52  H13 UNL     1       4.941  -3.515  -1.618  1.00  0.00           H  
HETATM   53  H14 UNL     1       5.811  -4.105  -0.178  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.566  -2.793  -1.115  1.00  0.00           H  
HETATM   55  H16 UNL     1       5.953  -4.211   1.884  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.443  -2.923   3.004  1.00  0.00           H  
HETATM   57  H18 UNL     1       7.193  -2.949   1.365  1.00  0.00           H  
HETATM   58  H19 UNL     1       0.513   1.815   2.718  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.109   1.759   2.013  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.349   0.299   2.899  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.648  -1.331   0.074  1.00  0.00           H  
HETATM   62  H23 UNL     1       0.917  -1.350   1.837  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.182  -2.318   1.049  1.00  0.00           H  
HETATM   64  H25 UNL     1      -1.666  -0.908   2.011  1.00  0.00           H  
HETATM   65  H26 UNL     1      -0.984  -0.997  -0.983  1.00  0.00           H  
HETATM   66  H27 UNL     1      -1.621   1.147  -1.246  1.00  0.00           H  
HETATM   67  H28 UNL     1      -3.143   1.270   1.413  1.00  0.00           H  
HETATM   68  H29 UNL     1      -3.031   2.500   0.081  1.00  0.00           H  
HETATM   69  H30 UNL     1      -4.156   0.900  -1.400  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.136   1.408  -0.325  1.00  0.00           H  
HETATM   71  H32 UNL     1      -4.695  -0.976   2.039  1.00  0.00           H  
HETATM   72  H33 UNL     1      -6.196  -1.038   0.649  1.00  0.00           H  
HETATM   73  H34 UNL     1      -5.883  -1.309  -1.083  1.00  0.00           H  
HETATM   74  H35 UNL     1      -6.071  -3.433   0.578  1.00  0.00           H  
HETATM   75  H36 UNL     1      -3.978  -4.516   0.213  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.873  -1.833  -2.724  1.00  0.00           H  
HETATM   77  H38 UNL     1      -2.705  -0.078  -2.427  1.00  0.00           H  
HETATM   78  H39 UNL     1      -4.327  -0.896  -2.333  1.00  0.00           H  
HETATM   79  H40 UNL     1      -1.445   1.361   2.523  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   43
CONECT    6    7    8   44
CONECT    7    8
CONECT    8    9   20
CONECT    9   10   11   45
CONECT   10   46   47   48
CONECT   11   12   19   49
CONECT   12   13   50   51
CONECT   13   14   15   15
CONECT   14   52   53   54
CONECT   15   16   17
CONECT   16   55   56   57
CONECT   17   18   18   19
CONECT   20   21   22   38
CONECT   21   58   59   60
CONECT   22   23   61   62
CONECT   23   24   63   64
CONECT   24   25   36   65
CONECT   25   26   38   66
CONECT   26   27   67   68
CONECT   27   28   29   69
CONECT   28   70
CONECT   29   30   31   36
CONECT   30   71
CONECT   31   32   72   73
CONECT   32   33   33   74
CONECT   33   34   75
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   76   77   78
CONECT   38   39
CONECT   39   79
END

HMDB0039631
     RDKit          3D
Physagulin F
 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.3084    5.6036   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    4.7688   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    5.2633    0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    3.4462   -0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    2.6216   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    2.1047   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512    0.8337   -1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.8830   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    1.0551   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    1.2600   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -0.0668    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -1.3376   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.2468    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966   -3.1967   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -2.2311    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786   -3.1440    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.2679    2.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -1.1918    3.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.3772    1.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.6107    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.1203    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.8535    1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.1868    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -0.6802   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.8289   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.4369    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    0.7846   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    1.4534    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -0.6528    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -0.6518    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -1.4149   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2504   -2.8589    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -3.4653   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -2.7426   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.3147   -0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -1.2694   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -0.9712   -2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.4180    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    1.9671    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    6.6461   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    5.2102   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    5.6579   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701    3.2565    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.8144   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.9783    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996    1.0951   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    0.5257   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    2.3160   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    0.2731    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.8874   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890   -1.2025   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415   -3.5146   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -4.1051   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5660   -2.7932   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -4.2115    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4430   -2.9233    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -2.9492    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.8151    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.7593    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.2990    2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -1.3311    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167   -1.3496    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -2.3178    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -0.9081    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.9972   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.1471   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    1.2695    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    2.4999    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    0.8996   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1356    1.4080   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -0.9760    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -1.0377    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -1.3086   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715   -3.4330    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -4.5164    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.8328   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -0.0780   -2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270   -0.8965   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453    1.3608    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38  5  1  0
  8  6  1  0
 19 11  1  0
 38 20  1  0
 36 24  1  0
 36 29  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetic acid	HMDB

Chemical Formula

C₃₀H₄₀O₉

Average Molecular Weight

544.6332

Monoisotopic Molecular Weight

544.267232878

IUPAC Name

6-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

Traditional Name

6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C

InChI Identifier

InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3

InChI Key

XIINLGCQYPFDPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Steroid ester
12-hydroxysteroid
10-hydroxysteroid
14-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Naphthopyran
Naphthalene
Dihydropyranone
Cyclohexenone
Pyran
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Polyol
Carboxylic acid derivative
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Oxirane
Ether
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039631)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0039631)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039631)

Source

Endogenous

Endogenous (HMDB: HMDB0039631)

Plant

Plant (HMDB: HMDB0039631)

Animal

Animal (HMDB: HMDB0039631)

Exogenous

Food

Food (HMDB: HMDB0039631)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0039631)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039631)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039631)

Lipid metabolism pathway (HMDB: HMDB0039631)

Cellular process

Cell signaling (HMDB: HMDB0039631)

Biochemical process

Lipid transport (HMDB: HMDB0039631)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039631)

Molecular messenger

Signaling molecule (HMDB: HMDB0039631)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039631)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.66 m³·mol⁻¹	ChemAxon
Polarizability	57.79 Å³	ChemAxon
Number of Rings	6	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]+	221.711	31661259
DarkChem	[M-H]-	217.747	31661259
DeepCCS	[M-2H]-	258.354	30932474
DeepCCS	[M+Na]+	233.403	30932474
AllCCS	[M+H]+	224.3	32859911
AllCCS	[M+H-H2O]+	222.9	32859911
AllCCS	[M+NH4]+	225.7	32859911
AllCCS	[M+Na]+	226.0	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	232.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physagulin F	CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C	4626.1	Standard polar	33892256
Physagulin F	CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C	3649.9	Standard non polar	33892256
Physagulin F	CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C	4268.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physagulin F,1TMS,isomer #1	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O)CC=CC(=O)C34C)C12O[Si](C)(C)C	4213.3	Semi standard non polar	33892256
Physagulin F,1TMS,isomer #2	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C)C4(O)CC=CC(=O)C34C)C12O	4175.4	Semi standard non polar	33892256
Physagulin F,1TMS,isomer #3	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O[Si](C)(C)C)CC=CC(=O)C34C)C12O	4135.0	Semi standard non polar	33892256
Physagulin F,2TMS,isomer #1	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C)C4(O)CC=CC(=O)C34C)C12O[Si](C)(C)C	4113.9	Semi standard non polar	33892256
Physagulin F,2TMS,isomer #2	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O[Si](C)(C)C)CC=CC(=O)C34C)C12O[Si](C)(C)C	4074.7	Semi standard non polar	33892256
Physagulin F,2TMS,isomer #3	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC=CC(=O)C34C)C12O	4042.1	Semi standard non polar	33892256
Physagulin F,3TMS,isomer #1	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC=CC(=O)C34C)C12O[Si](C)(C)C	3938.0	Semi standard non polar	33892256
Physagulin F,1TBDMS,isomer #1	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O)CC=CC(=O)C34C)C12O[Si](C)(C)C(C)(C)C	4455.0	Semi standard non polar	33892256
Physagulin F,1TBDMS,isomer #2	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C(C)(C)C)C4(O)CC=CC(=O)C34C)C12O	4430.1	Semi standard non polar	33892256
Physagulin F,1TBDMS,isomer #3	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C34C)C12O	4371.5	Semi standard non polar	33892256
Physagulin F,2TBDMS,isomer #1	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C(C)(C)C)C4(O)CC=CC(=O)C34C)C12O[Si](C)(C)C(C)(C)C	4610.1	Semi standard non polar	33892256
Physagulin F,2TBDMS,isomer #2	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O)C4(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C34C)C12O[Si](C)(C)C(C)(C)C	4548.1	Semi standard non polar	33892256
Physagulin F,2TBDMS,isomer #3	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C34C)C12O	4534.3	Semi standard non polar	33892256
Physagulin F,3TBDMS,isomer #1	CC(=O)OC1C2OC2(C(C)C2CC(C)=C(C)C(=O)O2)C2(C)CCC3C(CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C34C)C12O[Si](C)(C)C(C)(C)C	4671.2	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 - Physagulin F GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-6928520000-30f9ee0071b43a264b14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7420769000-09f3e9b68aa145dae8bc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS ("Physagulin F,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physagulin F GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-14	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 - Physagulin F 10V, Positive-QTOF	splash10-002b-0001590000-c09acada35c423360e80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 20V, Positive-QTOF	splash10-0fb9-5102950000-a5efbda5516e04ae8b37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 40V, Positive-QTOF	splash10-0ftf-9002310000-80eba658307ecb2037d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 10V, Negative-QTOF	splash10-0006-2100690000-1811fa15654ec5245732	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 20V, Negative-QTOF	splash10-0a4i-9101780000-85a150d738efd0388ba8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 40V, Negative-QTOF	splash10-0a4i-9100100000-50d18c739f4748a32634	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 10V, Negative-QTOF	splash10-0006-0000290000-17b0ead550a825e5de2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 20V, Negative-QTOF	splash10-0a4l-6002960000-2e9248792364bf4682d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 40V, Negative-QTOF	splash10-052o-9600000000-b82fb0bfada1359a410a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 10V, Positive-QTOF	splash10-0002-0000290000-6bba9391963ac4584b57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 20V, Positive-QTOF	splash10-0v01-1301970000-9151ee38424ef491b4c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physagulin F 40V, Positive-QTOF	splash10-0aou-3449510000-7a6a57d24cf6f8479273	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB019259

KNApSAcK ID

Not Available

Chemspider ID

74886480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74820162

PDB ID

Not Available

ChEBI ID

168364

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 Physagulin F (HMDB0039631)

MOL for HMDB0039631 (Physagulin F)

3D MOL for HMDB0039631 (Physagulin F)

3D SDF for HMDB0039631 (Physagulin F)

3D-SDF for HMDB0039631 (Physagulin F)

PDB for HMDB0039631 (Physagulin F)

3D PDB for HMDB0039631 (Physagulin F)

SMILES for HMDB0039631 (Physagulin F)

INCHI for HMDB0039631 (Physagulin F)

Structure for HMDB0039631 (Physagulin F)

3D Structure for HMDB0039631 (Physagulin F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra