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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:29:28 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034607

Secondary Accession Numbers

HMDB34607

Metabolite Identification

Common Name

Judeol

Description

Judeol belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on Judeol.

Structure

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

  Mrv0541 03141306002D          

 32 35  0  0  0  0            999 V2000
   -0.6703   -3.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3848   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -4.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0441   -4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8287   -5.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -5.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3848   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -5.5466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0829   -5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -6.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -6.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -7.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -7.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -6.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -5.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -8.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -8.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -7.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -5.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  2  0  0  0  0
 13  5  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  1  0  0  0  0
 15 25  1  1  0  0  0
  4 30  1  1  0  0  0
  5 31  1  1  0  0  0
 13 32  1  6  0  0  0
M  END

HMDB0034607
     RDKit          3D
Judeol
 60 63  0  0  0  0  0  0  0  0999 V2000
    2.9845    0.9135   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.3711   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    0.8596   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    0.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.8923   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -0.5621   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -1.0667   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -1.0569   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -2.0414    0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.5988   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.1320    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -2.0311    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.6875   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.1543    0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4508   -1.4137   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.0641    0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5531   -2.2560    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.0840    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    1.0940    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    2.0138    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.5523    1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.5087    1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1591    2.8986    1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    1.0432   -0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2683    1.3322   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.0340    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -0.5020   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    0.1571    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.9577    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.4306   -0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.4616   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.0872   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.6286   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    1.6311   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.5941   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -0.7836   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -2.3922    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.9312    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -2.4606   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.6503   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -3.1572    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.0313    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -2.6182    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.9984    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.2912    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.3777    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    1.1624    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    3.2129    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    1.6076   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.1267    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    1.6645   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -0.2472   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.0633   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -1.6270   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    1.2436    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -0.4438    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067   -0.2088    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.9051    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -1.9583    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.6576   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 10  2  1  0
 18 14  1  0
 30 24  1  0
 30 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  1
 23 48  1  0
 24 49  1  6
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  6
M  END

  Mrv0541 03141306002D          

 32 35  0  0  0  0            999 V2000
   -0.6703   -3.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3848   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -4.0071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0441   -4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8287   -5.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -5.2447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3848   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -5.5466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0829   -5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880   -6.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -6.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984   -7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -7.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -7.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046   -6.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -6.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -5.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -7.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -8.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -8.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -7.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -3.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -5.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  2  0  0  0  0
 13  5  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  1  0  0  0  0
 15 25  1  1  0  0  0
  4 30  1  1  0  0  0
  5 31  1  1  0  0  0
 13 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034607

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1

> <INCHI_KEY>
PTVABGVMGJFKGM-GHEGTYFOSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.200901213845306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.1410860739999995

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.726804465795912

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.77853428740405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7730707526503604

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
110.96239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034607
     RDKit          3D
Judeol
 60 63  0  0  0  0  0  0  0  0999 V2000
    2.9845    0.9135   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.3711   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    0.8596   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    0.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.8923   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -0.5621   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -1.0667   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -1.0569   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -2.0414    0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.5988   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.1320    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -2.0311    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.6875   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.1543    0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4508   -1.4137   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.0641    0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5531   -2.2560    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.0840    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    1.0940    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    2.0138    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.5523    1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.5087    1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1591    2.8986    1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    1.0432   -0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2683    1.3322   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.0340    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -0.5020   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    0.1571    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.9577    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.4306   -0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.4616   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.0872   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.6286   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    1.6311   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.5941   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -0.7836   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -2.3922    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.9312    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -2.4606   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.6503   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -3.1572    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.0313    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -2.6182    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.9984    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.2912    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.3777    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    1.1624    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    3.2129    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    1.6076   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.1267    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    1.6645   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -0.2472   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.0633   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -1.6270   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    1.2436    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -0.4438    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067   -0.2088    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.9051    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -1.9583    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.6576   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 10  2  1  0
 18 14  1  0
 30 24  1  0
 30 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  1
 23 48  1  0
 24 49  1  6
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  6
M  END

HEADER    PROTEIN                                 14-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAR-13         0                                  
HETATM    1  C   UNK     0      -1.251  -6.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.585  -7.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.547  -7.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.082  -7.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.082  -9.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.547  -9.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.452  -8.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.786  -7.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.786  -9.020   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.251  -5.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.919  -6.710   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.252  -7.480   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.251  -9.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.585  -9.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.355 -10.354   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.021 -11.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.818 -11.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.305 -11.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.704 -13.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.615 -14.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.127 -14.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.729 -12.638   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.419 -10.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.241 -12.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.843 -10.752   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.152 -13.329   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.038 -15.215   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.013 -16.012   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.191 -13.834   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.082  -5.940   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.082 -10.560   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -0.437 -11.319   0.000  0.00  0.00           C+0
CONECT    1    2    4   10                                                  
CONECT    2    1   14   11                                                  
CONECT    3    4    7                                                       
CONECT    4    1    3    5   30                                             
CONECT    5   13    6    4   31                                             
CONECT    6    5    7                                                       
CONECT    7    6    3    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1                                                            
CONECT   11    2   12                                                       
CONECT   12   11                                                            
CONECT   13    5   16   14   32                                             
CONECT   14    2   15   13                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   13                                                       
CONECT   17   18   22   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   17   24                                                  
CONECT   23   17                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   15                                                       
CONECT   26   24                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
CONECT   29   19                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32   13                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0034607
HETATM    1  C1  UNL     1       2.985   0.914  -2.000  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.253   0.371  -1.466  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.459   0.860  -1.967  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.686   0.416  -1.537  1.00  0.00           C  
HETATM    5  O1  UNL     1       7.893   0.892  -2.026  1.00  0.00           O  
HETATM    6  C5  UNL     1       6.700  -0.562  -0.559  1.00  0.00           C  
HETATM    7  O2  UNL     1       7.892  -1.067  -0.067  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.518  -1.057  -0.052  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.510  -2.041   0.933  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.275  -0.599  -0.497  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.039  -1.132   0.046  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.036  -2.031   0.942  1.00  0.00           O  
HETATM   13  O5  UNL     1       1.814  -0.687  -0.384  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.582  -1.154   0.090  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.451  -1.414  -1.022  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.444  -1.064   0.100  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.553  -2.256   1.004  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.377  -0.084   0.530  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.687   1.094   1.049  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.343   2.014   1.516  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.627   1.552   1.371  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.131   1.509   1.129  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.159   2.899   1.106  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.806   1.043  -0.173  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.268   1.332  -0.047  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.955   0.034   0.276  1.00  0.00           C  
HETATM   27  C20 UNL     1      -5.753  -0.502  -0.892  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.880   0.157   1.456  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.822  -0.958   0.545  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.718  -0.431  -0.334  1.00  0.00           C  
HETATM   31  H1  UNL     1       2.383   1.462  -1.263  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.403   0.087  -2.505  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.199   1.629  -2.835  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.472   1.631  -2.739  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.980   1.594  -2.728  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.802  -0.784  -0.360  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.408  -2.392   1.274  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.616  -1.931   0.853  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.455  -2.461  -1.325  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.383  -0.650  -1.809  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.984  -3.157   0.628  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.071  -2.031   1.992  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.566  -2.618   1.169  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.287   2.998   0.975  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.218   2.291   2.598  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.087   1.378   2.234  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.644   1.162   2.018  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.658   3.213   0.312  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.384   1.608  -1.035  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.489   2.127   0.697  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.686   1.664  -1.035  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.842  -0.247  -0.740  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.471  -0.063  -1.856  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.743  -1.627  -0.905  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.963   1.244   1.747  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.507  -0.444   2.329  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.907  -0.209   1.242  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.540  -0.905   1.613  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.191  -1.958   0.233  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.977  -0.658  -1.396  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   10
CONECT    3    4   34
CONECT    4    5    6    6
CONECT    5   35
CONECT    6    7    8
CONECT    7   36
CONECT    8    9   10   10
CONECT    9   37
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   18   38
CONECT   15   16   39   40
CONECT   16   17   18   30
CONECT   17   41   42   43
CONECT   18   19   19
CONECT   19   20   22
CONECT   20   21   44   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   30   49
CONECT   25   26   50   51
CONECT   26   27   28   29
CONECT   27   52   53   54
CONECT   28   55   56   57
CONECT   29   30   58   59
CONECT   30   60
END

HMDB0034607
     RDKit          3D
Judeol
 60 63  0  0  0  0  0  0  0  0999 V2000
    2.9845    0.9135   -1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.3711   -1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590    0.8596   -1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    0.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.8923   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -0.5621   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917   -1.0667   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -1.0569   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5097   -2.0414    0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.5988   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.1320    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363   -2.0311    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -0.6875   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -1.1543    0.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4508   -1.4137   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -1.0641    0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5531   -2.2560    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.0840    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    1.0940    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    2.0138    1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.5523    1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    1.5087    1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1591    2.8986    1.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    1.0432   -0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2683    1.3322   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    0.0340    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -0.5020   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8803    0.1571    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.9577    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.4306   -0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3829    1.4616   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.0872   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989    1.6286   -2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723    1.6311   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801    1.5941   -2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -0.7836   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -2.3922    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.9312    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -2.4606   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.6503   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -3.1572    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.0313    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -2.6182    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    2.9984    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    2.2912    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.3777    2.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    1.1624    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    3.2129    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    1.6076   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    2.1267    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    1.6645   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -0.2472   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -0.0633   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -1.6270   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634    1.2436    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -0.4438    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067   -0.2088    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.9051    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -1.9583    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.6576   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 10  2  1  0
 18 14  1  0
 30 24  1  0
 30 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  1
 23 48  1  0
 24 49  1  6
 25 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,4S,4AR,7as,7BR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoic acid	HMDB

Chemical Formula

C₂₃H₃₀O₇

Average Molecular Weight

418.4801

Monoisotopic Molecular Weight

418.199153314

IUPAC Name

(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

Traditional Name

(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O

InChI Identifier

InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1

InChI Key

PTVABGVMGJFKGM-GHEGTYFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Benzoate ester
Salicylic acid or derivatives
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
M-cresol
P-cresol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034607)

Source

Endogenous

Endogenous (HMDB: HMDB0034607)

Plant

Plant (HMDB: HMDB0034607)

Animal

Animal (HMDB: HMDB0034607)

Exogenous

Food

Food (HMDB: HMDB0034607)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0034607)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034607)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034607)

Lipid metabolism pathway (HMDB: HMDB0034607)

Cellular process

Cell signaling (HMDB: HMDB0034607)

Biochemical process

Lipid transport (HMDB: HMDB0034607)

Role

Biological role

Energy source (HMDB: HMDB0034607)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034607)

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	0.042 g/L	ALOGPS
logP	2.32	ALOGPS
logP	3.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.78	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.96 m³·mol⁻¹	ChemAxon
Polarizability	45.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	197.151	31661259
DarkChem	[M-H]-	192.869	31661259
DeepCCS	[M-2H]-	239.533	30932474
DeepCCS	[M+Na]+	213.835	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	200.9	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	199.8	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Judeol	[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O	4154.9	Standard polar	33892256
Judeol	[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O	3148.2	Standard non polar	33892256
Judeol	[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O	3525.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Judeol,1TMS,isomer #1	CC1=CC(O)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3259.8	Semi standard non polar	33892256
Judeol,1TMS,isomer #2	CC1=CC(O)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3296.2	Semi standard non polar	33892256
Judeol,1TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3289.5	Semi standard non polar	33892256
Judeol,1TMS,isomer #4	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3188.0	Semi standard non polar	33892256
Judeol,1TMS,isomer #5	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3204.6	Semi standard non polar	33892256
Judeol,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3299.3	Semi standard non polar	33892256
Judeol,2TMS,isomer #10	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3162.5	Semi standard non polar	33892256
Judeol,2TMS,isomer #2	CC1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3305.7	Semi standard non polar	33892256
Judeol,2TMS,isomer #3	CC1=CC(O)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3210.6	Semi standard non polar	33892256
Judeol,2TMS,isomer #4	CC1=CC(O)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3198.2	Semi standard non polar	33892256
Judeol,2TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3308.4	Semi standard non polar	33892256
Judeol,2TMS,isomer #6	CC1=CC(O)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3229.0	Semi standard non polar	33892256
Judeol,2TMS,isomer #7	CC1=CC(O)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3245.5	Semi standard non polar	33892256
Judeol,2TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3247.3	Semi standard non polar	33892256
Judeol,2TMS,isomer #9	CC1=CC(O[Si](C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3243.6	Semi standard non polar	33892256
Judeol,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3338.7	Semi standard non polar	33892256
Judeol,3TMS,isomer #10	CC1=CC(O[Si](C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3246.9	Semi standard non polar	33892256
Judeol,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3283.8	Semi standard non polar	33892256
Judeol,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3259.1	Semi standard non polar	33892256
Judeol,3TMS,isomer #4	CC1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3277.0	Semi standard non polar	33892256
Judeol,3TMS,isomer #5	CC1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3263.5	Semi standard non polar	33892256
Judeol,3TMS,isomer #6	CC1=CC(O)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3218.4	Semi standard non polar	33892256
Judeol,3TMS,isomer #7	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3261.5	Semi standard non polar	33892256
Judeol,3TMS,isomer #8	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3258.0	Semi standard non polar	33892256
Judeol,3TMS,isomer #9	CC1=CC(O)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3240.5	Semi standard non polar	33892256
Judeol,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3315.5	Semi standard non polar	33892256
Judeol,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3302.7	Semi standard non polar	33892256
Judeol,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3283.4	Semi standard non polar	33892256
Judeol,4TMS,isomer #4	CC1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3284.3	Semi standard non polar	33892256
Judeol,4TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3273.0	Semi standard non polar	33892256
Judeol,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3292.9	Semi standard non polar	33892256
Judeol,1TBDMS,isomer #1	CC1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3478.9	Semi standard non polar	33892256
Judeol,1TBDMS,isomer #2	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3523.8	Semi standard non polar	33892256
Judeol,1TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3529.3	Semi standard non polar	33892256
Judeol,1TBDMS,isomer #4	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3429.3	Semi standard non polar	33892256
Judeol,1TBDMS,isomer #5	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3423.1	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3746.9	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #10	CC1=CC(O)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3609.8	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #2	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3754.4	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #3	CC1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3650.5	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #4	CC1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3618.2	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3756.9	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #6	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3697.0	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #7	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3677.7	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3703.8	Semi standard non polar	33892256
Judeol,2TBDMS,isomer #9	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3666.6	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3967.2	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #10	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3865.6	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3911.0	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3861.2	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #4	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3907.8	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #5	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3871.7	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #6	CC1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3817.1	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #7	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	3923.4	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #8	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3882.9	Semi standard non polar	33892256
Judeol,3TBDMS,isomer #9	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	3876.8	Semi standard non polar	33892256
Judeol,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12	4113.8	Semi standard non polar	33892256
Judeol,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	4068.1	Semi standard non polar	33892256
Judeol,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	4053.9	Semi standard non polar	33892256
Judeol,4TBDMS,isomer #4	CC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	4046.7	Semi standard non polar	33892256
Judeol,4TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)(C)C[C@@H]12	4070.4	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 - Judeol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdj-3964300000-c702c360471262c2eecd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Judeol GC-MS (3 TMS) - 70eV, Positive	splash10-05n0-2291013000-115be852d2db08158ac0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Judeol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Judeol 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 - Judeol 10V, Positive-QTOF	splash10-0gb9-0342900000-a8f9b9f30ef3dc4be027	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 20V, Positive-QTOF	splash10-014i-0794400000-0ea99fa1f7d0d8406421	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 40V, Positive-QTOF	splash10-0670-3950000000-892db328290a68787036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 10V, Negative-QTOF	splash10-014i-0335900000-fdc8493a4a6a28c2c0fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 20V, Negative-QTOF	splash10-00kr-0639200000-b73bfe2a800fae3e5e07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 40V, Negative-QTOF	splash10-000i-1950000000-184851255241efdd1dd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 10V, Positive-QTOF	splash10-014r-0080900000-1020c5389a3ea2c1d9f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 20V, Positive-QTOF	splash10-014i-0179700000-3caf48fce0e92ecbf31f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 40V, Positive-QTOF	splash10-014i-3931000000-7f980d2788c27b56f3ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 10V, Negative-QTOF	splash10-00lr-0900400000-c0a7e39d987b0e10ea1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 20V, Negative-QTOF	splash10-00li-0912200000-4625fa0bc1e928a6c1b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Judeol 40V, Negative-QTOF	splash10-00dl-4965100000-81ef57c373256f26bf11	2021-09-24	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

FDB013124

KNApSAcK ID

Not Available

Chemspider ID

161213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

185438

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Judeol (HMDB0034607)

MOL for HMDB0034607 (Judeol)

3D MOL for HMDB0034607 (Judeol)

3D SDF for HMDB0034607 (Judeol)

3D-SDF for HMDB0034607 (Judeol)

PDB for HMDB0034607 (Judeol)

3D PDB for HMDB0034607 (Judeol)

SMILES for HMDB0034607 (Judeol)

INCHI for HMDB0034607 (Judeol)

Structure for HMDB0034607 (Judeol)

3D Structure for HMDB0034607 (Judeol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra