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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:09:58 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034349

Secondary Accession Numbers

HMDB34349

Metabolite Identification

Common Name

Suillin

Description

Suillin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Suillin.

Structure

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


  Mrv0541 05061307452D          

 32 32  0  0  0  0            999 V2000
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  6  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
M  END

HMDB0034349
     RDKit          3D
Suillin
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.2000   -2.1545    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.0125    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.1457    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -1.1660   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.0219   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.5623   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.6826   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.2161   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    3.3410   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.6547   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    2.1985    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.5179    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.1354    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -1.3755    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.1170    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -3.3757    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.8189   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.7078   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -0.6414    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.7376    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -2.1025    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.4407    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.8752    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.2964    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.5013   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    1.2665   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.8952   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    1.9701   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    0.7204   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    0.3155   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048   -0.9403   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1911    1.1489   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -3.0478    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -1.8650    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -2.3913    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    0.1194   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    2.1221   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    3.7174   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.8012    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -0.3571    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    0.5757    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.8217    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -3.7111    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.2178    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.1608    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -0.8643   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -2.6599   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -1.3994   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.6964   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    0.3660   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -2.6816    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.0479    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.5726    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.3077    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.2510    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.1837    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.8050    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.5829    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.2231   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.7199   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.8395   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    1.0754   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    2.8012   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.7041    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    2.4335   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.0813    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890   -1.3557   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -0.7774    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635   -1.7132    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837    2.1598   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372    1.2982   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1817    0.6806   -1.9166 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 12  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv0541 05061307452D          

 32 32  0  0  0  0            999 V2000
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  2  0  0  0  0
 24  6  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 24  2  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034349

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16-

> <INCHI_KEY>
TVYGOMSIBBSIKO-DCVNSYBLSA-N

> <FORMULA>
C28H40O4

> <MOLECULAR_WEIGHT>
440.6148

> <EXACT_MASS>
440.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75985384669255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
7.681085971333334

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.413088158373398

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.816965993671994

> <JCHEM_PKA_STRONGEST_BASIC>
-6.257315104011771

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
136.80280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034349
     RDKit          3D
Suillin
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.2000   -2.1545    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.0125    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.1457    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -1.1660   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.0219   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.5623   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.6826   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.2161   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    3.3410   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.6547   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    2.1985    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.5179    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.1354    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -1.3755    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.1170    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -3.3757    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.8189   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.7078   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -0.6414    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.7376    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -2.1025    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.4407    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.8752    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.2964    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.5013   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    1.2665   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.8952   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    1.9701   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    0.7204   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    0.3155   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048   -0.9403   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1911    1.1489   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -3.0478    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -1.8650    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -2.3913    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    0.1194   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    2.1221   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    3.7174   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.8012    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -0.3571    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    0.5757    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.8217    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -3.7111    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.2178    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.1608    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -0.8643   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -2.6599   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -1.3994   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.6964   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    0.3660   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -2.6816    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.0479    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.5726    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.3077    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.2510    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.1837    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.8050    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.5829    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.2231   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.7199   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.8395   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    1.0754   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    2.8012   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.7041    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    2.4335   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.0813    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890   -1.3557   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -0.7774    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635   -1.7132    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837    2.1598   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372    1.2982   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1817    0.6806   -1.9166 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 12  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   20                                                       
CONECT   11    7   21                                                       
CONECT   12    8   21                                                       
CONECT   13    8   22                                                       
CONECT   14    9   22                                                       
CONECT   15    9   23                                                       
CONECT   16   17   23                                                       
CONECT   17   16   25                                                       
CONECT   18   19   26                                                       
CONECT   19   18   27                                                       
CONECT   20    1    2   10                                                  
CONECT   21    3   11   12                                                  
CONECT   22    4   13   14                                                  
CONECT   23    5   15   16                                                  
CONECT   24    6   29   32                                                  
CONECT   25   17   27   28                                                  
CONECT   26   18   28   30                                                  
CONECT   27   19   25   32                                                  
CONECT   28   25   26   31                                                  
CONECT   29   24                                                            
CONECT   30   26                                                            
CONECT   31   28                                                            
CONECT   32   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0034349
HETATM    1  C1  UNL     1       8.200  -2.155   0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.361  -1.012   0.252  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.795   0.146   0.493  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.141  -1.166  -0.400  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.412  -0.022  -0.779  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.638   0.562  -1.992  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.925   1.683  -2.365  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.981   2.216  -1.512  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.268   3.341  -1.891  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.718   1.655  -0.269  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.770   2.199   0.574  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.451   0.518   0.095  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.299  -0.135   1.371  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.565  -1.376   1.548  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.812  -2.117   0.802  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.253  -3.376   1.466  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.453  -1.819  -0.576  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.912  -1.708  -0.742  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.367  -0.641   0.095  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.567  -0.738   1.025  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.136  -2.103   1.250  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.991   0.441   1.767  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.359   0.875   1.831  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.263   1.296   0.803  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.216   1.501  -0.483  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.899   1.266  -1.169  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.378   1.895  -1.347  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.699   1.970  -0.705  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.277   0.720  -0.205  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.483   0.315  -0.651  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.105  -0.940  -0.174  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.191   1.149  -1.637  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.063  -3.048   0.081  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.271  -1.865   0.644  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.977  -2.391   1.766  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.395   0.119  -2.657  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.130   2.122  -3.337  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.582   3.717  -1.256  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.565   1.801   1.464  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.388  -0.357   1.715  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.907   0.576   2.178  1.00  0.00           H  
HETATM   42  H10 UNL     1       3.673  -1.822   2.620  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.396  -3.711   0.859  1.00  0.00           H  
HETATM   44  H12 UNL     1       2.039  -3.218   2.521  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.030  -4.161   1.378  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.824  -0.864  -0.914  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.707  -2.660  -1.279  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.759  -1.399  -1.818  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.484  -2.696  -0.643  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.799   0.366  -0.084  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.497  -2.682   1.913  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.140  -2.048   1.725  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.314  -2.573   0.264  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.311   1.308   1.484  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.582   0.251   2.858  1.00  0.00           H  
HETATM   56  H24 UNL     1      -2.962   0.184   2.576  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.328   1.805   2.562  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.337   1.583   1.190  1.00  0.00           H  
HETATM   59  H27 UNL     1      -1.795   0.223  -1.453  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.115   1.720  -0.578  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.947   1.840  -2.139  1.00  0.00           H  
HETATM   62  H30 UNL     1      -4.428   1.075  -2.125  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.121   2.801  -1.955  1.00  0.00           H  
HETATM   64  H32 UNL     1      -5.623   2.704   0.157  1.00  0.00           H  
HETATM   65  H33 UNL     1      -6.403   2.434  -1.458  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.775   0.081   0.511  1.00  0.00           H  
HETATM   67  H35 UNL     1      -8.689  -1.356  -1.042  1.00  0.00           H  
HETATM   68  H36 UNL     1      -8.810  -0.777   0.668  1.00  0.00           H  
HETATM   69  H37 UNL     1      -7.364  -1.713   0.110  1.00  0.00           H  
HETATM   70  H38 UNL     1      -8.384   2.160  -1.171  1.00  0.00           H  
HETATM   71  H39 UNL     1      -7.637   1.298  -2.582  1.00  0.00           H  
HETATM   72  H40 UNL     1      -9.182   0.681  -1.917  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13
CONECT   13   14   40   41
CONECT   14   15   15   42
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   20   50
CONECT   20   21   22
CONECT   21   51   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   58
CONECT   25   26   27
CONECT   26   59   60   61
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   30   30   66
CONECT   30   31   32
CONECT   31   67   68   69
CONECT   32   70   71   72
END

HMDB0034349
     RDKit          3D
Suillin
 72 72  0  0  0  0  0  0  0  0999 V2000
    8.2000   -2.1545    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -1.0125    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    0.1457    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -1.1660   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -0.0219   -0.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.5623   -1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    1.6826   -2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    2.2161   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    3.3410   -1.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.6547   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    2.1985    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505    0.5179    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.1354    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -1.3755    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -2.1170    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -3.3757    1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.8189   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.7078   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -0.6414    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.7376    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -2.1025    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.4407    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.8752    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635    1.2964    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.5013   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    1.2665   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.8952   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    1.9701   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2770    0.7204   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    0.3155   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048   -0.9403   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1911    1.1489   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0629   -3.0478    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -1.8650    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770   -2.3913    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955    0.1194   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    2.1221   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    3.7174   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.8012    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -0.3571    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    0.5757    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.8217    2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -3.7111    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.2178    2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -4.1608    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -0.8643   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072   -2.6599   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -1.3994   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -2.6964   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    0.3660   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -2.6816    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.0479    1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.5726    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.3077    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.2510    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.1837    2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.8050    2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    1.5829    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.2231   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    1.7199   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    1.8395   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    1.0754   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    2.8012   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.7041    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    2.4335   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747    0.0813    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6890   -1.3557   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8104   -0.7774    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635   -1.7132    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3837    2.1598   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6372    1.2982   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1817    0.6806   -1.9166 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 12  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Acetoxy-3-geranylgeranyl-1,2-dihydroxybenzene	HMDB
3,4-Dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetic acid	Generator
Suillin	MeSH

Chemical Formula

C₂₈H₄₀O₄

Average Molecular Weight

440.6148

Monoisotopic Molecular Weight

440.292659768

IUPAC Name

3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate

Traditional Name

3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate

CAS Registry Number

103538-03-0

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O

InChI Identifier

InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16-

InChI Key

TVYGOMSIBBSIKO-DCVNSYBLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenol ester
Phenoxy compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034349)
Cell membrane (HMDB: HMDB0034349)

Cellular substructure

Extracellular (HMDB: HMDB0034349)
Membrane (HMDB: HMDB0034349)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034349)

Source

Endogenous

Endogenous (HMDB: HMDB0034349)

Plant

Plant (HMDB: HMDB0034349)

Animal

Animal (HMDB: HMDB0034349)

Exogenous

Food

Food (HMDB: HMDB0034349)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034349)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034349)

Cellular process

Cell signaling (HMDB: HMDB0034349)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034349)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034349)

Nutrient

Nutrient (HMDB: HMDB0034349)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034349)

Emulsifier (HMDB: HMDB0034349)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108 °C	Not Available
Boiling Point	584.00 to 585.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.4e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.983 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	7.42	ALOGPS
logP	7.68	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	136.8 m³·mol⁻¹	ChemAxon
Polarizability	52.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.641	30932474
DeepCCS	[M-H]-	207.283	30932474
DeepCCS	[M-2H]-	241.188	30932474
DeepCCS	[M+Na]+	217.196	30932474
AllCCS	[M+H]+	217.7	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.4	32859911
AllCCS	[M-H]-	207.8	32859911
AllCCS	[M+Na-2H]-	209.4	32859911
AllCCS	[M+HCOO]-	211.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Suillin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O	4610.4	Standard polar	33892256
Suillin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O	3154.4	Standard non polar	33892256
Suillin	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O	3336.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Suillin,1TMS,isomer #1	CC(=O)OC1=CC=C(O[Si](C)(C)C)C(O)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3218.7	Semi standard non polar	33892256
Suillin,1TMS,isomer #2	CC(=O)OC1=CC=C(O)C(O[Si](C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3235.2	Semi standard non polar	33892256
Suillin,2TMS,isomer #1	CC(=O)OC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3237.2	Semi standard non polar	33892256
Suillin,1TBDMS,isomer #1	CC(=O)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3435.9	Semi standard non polar	33892256
Suillin,1TBDMS,isomer #2	CC(=O)OC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3441.7	Semi standard non polar	33892256
Suillin,2TBDMS,isomer #1	CC(=O)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	3619.3	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 - Suillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0694-8897500000-8626cda31c7e1a9c58b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suillin GC-MS (2 TMS) - 70eV, Positive	splash10-00or-3112290000-a2d720f7ec4cdcd57b5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Suillin 10V, Positive-QTOF	splash10-0007-0329600000-9d4fc767bfa1912fe52e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 20V, Positive-QTOF	splash10-053u-2976000000-235efde025cfa0a5019d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 40V, Positive-QTOF	splash10-0gb9-5694000000-cd935f8efe07756f6cd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 10V, Negative-QTOF	splash10-000j-1006900000-829fe2715e3110d3ec71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 20V, Negative-QTOF	splash10-000b-3109400000-4ce0284d035c99e67f01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 40V, Negative-QTOF	splash10-0a5c-9318100000-14f0a2b6d265d36b0f2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 10V, Positive-QTOF	splash10-0006-2029700000-2827fa3635048644ee17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 20V, Positive-QTOF	splash10-0fai-3329000000-30e6102423e49ca37d2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 40V, Positive-QTOF	splash10-0ac0-3911000000-8b68f65394a9758ad74f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 10V, Negative-QTOF	splash10-052r-7004900000-9c301e9d2e93c850d7fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 20V, Negative-QTOF	splash10-0a4i-9303200000-0ba993525d8e84e45bb5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suillin 40V, Negative-QTOF	splash10-0a4i-9302000000-8aa2c98f46255d0ff0b2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB012710

KNApSAcK ID

C00057747

Chemspider ID

30777049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751551

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002731

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 Suillin (HMDB0034349)

MOL for HMDB0034349 (Suillin)

3D MOL for HMDB0034349 (Suillin)

3D SDF for HMDB0034349 (Suillin)

3D-SDF for HMDB0034349 (Suillin)

PDB for HMDB0034349 (Suillin)

3D PDB for HMDB0034349 (Suillin)

SMILES for HMDB0034349 (Suillin)

INCHI for HMDB0034349 (Suillin)

Structure for HMDB0034349 (Suillin)

3D Structure for HMDB0034349 (Suillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra