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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:59:44 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040454

Secondary Accession Numbers

HMDB40454

Metabolite Identification

Common Name

Lucidal

Description

Lucidal, also known as lucialdehyde C, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Lucidal.

Structure

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


  Mrv0541 02241207542D          

 33 36  0  0  0  0            999 V2000
   -2.4090   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6534   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0040454
     RDKit          3D
Lucidal
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.0825   -0.8772    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.4926    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -2.5626   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -2.9389   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -1.0734    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    0.0213    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.1877    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.9612   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.3798   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.7970    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.2935    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.4436    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.5126    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.8311   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -0.4373    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.6090   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    1.7617   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.8929   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.6421   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.3694   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.6606   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.8738   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    0.7946    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.0853    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.1069    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    0.8075    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -0.6384   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.2215   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -2.1094   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.6216   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.7826    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -1.6531    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.6701    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795   -1.3683    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.0688    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2122    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -3.0325   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -1.5439   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    0.3038    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.4186    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.0693    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.5871   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    0.2195   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    2.6292   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    3.0559   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.3465   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.7600    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -1.2297    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0125    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.4685    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.3758    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.5585    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.7103   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -2.2457   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.6185   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.7210   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.0470    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.7941   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.0665   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.4941   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.1797   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    2.7556   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.8921   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.0695   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6614    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.0908    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    1.1784    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    2.1277    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -0.5662    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063    0.2276   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    0.0710   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365    0.5791   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -1.0574   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -2.7524   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889   -2.0920   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -2.4485    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.7401   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -2.7059   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -1.9454    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
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 31 32  1  0
 32 33  2  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
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 17 55  1  0
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 18 57  1  0
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 23 65  1  0
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 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv0541 02241207542D          

 33 36  0  0  0  0            999 V2000
   -2.4090   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741    1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5527   -1.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040454

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+

> <INCHI_KEY>
PIOYBULRRJNPSG-DJKKODMXSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.3575318158045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
6.072465506333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.703576390394804

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.618725644141033

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7783655114238145

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.0297

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040454
     RDKit          3D
Lucidal
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.0825   -0.8772    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.4926    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -2.5626   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -2.9389   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -1.0734    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    0.0213    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.1877    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.9612   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.3798   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.7970    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.2935    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.4436    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.5126    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.8311   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -0.4373    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.6090   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    1.7617   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.8929   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.6421   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.3694   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.6606   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.8738   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    0.7946    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.0853    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.1069    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    0.8075    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -0.6384   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.2215   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -2.1094   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.6216   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.7826    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -1.6531    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.6701    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795   -1.3683    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.0688    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2122    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -3.0325   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -1.5439   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    0.3038    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.4186    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.0693    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.5871   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    0.2195   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    2.6292   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    3.0559   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.3465   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.7600    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -1.2297    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0125    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.4685    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.3758    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.5585    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.7103   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -2.2457   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.6185   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.7210   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.0470    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.7941   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.0665   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.4941   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.1797   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    2.7556   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.8921   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.0695   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6614    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.0908    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    1.1784    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    2.1277    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -0.5662    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063    0.2276   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    0.0710   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365    0.5791   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -1.0574   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -2.7524   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889   -2.0920   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -2.4485    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.7401   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -2.7059   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -1.9454    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.497  -2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.165  -3.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.830  -2.493   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.495  -3.261   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.967  -0.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.871   0.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.970   1.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.498   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.334   2.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.416   4.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.445   3.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.952   3.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.981   2.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.488   2.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.517   1.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.042   0.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.827   2.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.162   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.165  -0.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.830  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.495  -0.181   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.336  -1.713   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.498   3.436   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.023   1.970   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.497   0.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.499  -0.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.829  -0.181   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.164  -0.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.166  -2.491   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.498  -3.261   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.820  -4.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.831  -3.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.841  -4.442   0.000  0.00  0.00           C+0
CONECT    1    2   26   32                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3                                                            
CONECT    5    6   21                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   17   21                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20    3   19   21                                                  
CONECT   21    5    8   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   15   23                                                       
CONECT   25   26                                                            
CONECT   26    1   19   25   27                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   29   31   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0040454
HETATM    1  C1  UNL     1       8.082  -0.877   1.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.039  -1.493   0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.439  -2.563  -0.691  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.636  -2.939  -0.749  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.805  -1.073   0.336  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.417   0.021   1.299  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.840   1.188   0.578  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.616   0.961  -0.257  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.418   2.380  -0.909  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.389   0.797   0.562  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.329  -0.294   1.565  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.799  -0.444   1.785  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.351  -0.513   0.355  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.895  -1.831  -0.210  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.095  -0.437   0.184  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.787   0.609  -0.193  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.013   1.762  -0.750  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.299   1.893  -0.064  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.127   0.642  -0.253  1.00  0.00           C  
HETATM   20  C19 UNL     1       1.270   0.369  -1.692  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.257   0.661  -0.080  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.742   1.874  -0.805  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.720   0.795   1.372  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.189   1.085   1.303  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.008   0.107   0.567  1.00  0.00           C  
HETATM   26  O2  UNL     1      -7.103   0.807   0.002  1.00  0.00           O  
HETATM   27  C25 UNL     1      -5.357  -0.638  -0.541  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.877  -0.221  -1.922  1.00  0.00           C  
HETATM   29  C27 UNL     1      -5.783  -2.109  -0.377  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.876  -0.622  -0.572  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.312  -1.783   0.184  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.863  -1.653   0.461  1.00  0.00           C  
HETATM   33  O3  UNL     1      -1.293  -2.670   0.963  1.00  0.00           O  
HETATM   34  H1  UNL     1       9.080  -1.368   0.925  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.851  -1.069   2.179  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.216   0.212   0.890  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.724  -3.032  -1.331  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.064  -1.544  -0.312  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.393   0.304   1.797  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.750  -0.419   2.018  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.682   2.069   1.285  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.694   1.587  -0.070  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.856   0.220  -0.994  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.457   2.629  -1.273  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.176   3.056  -0.099  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.800   2.347  -1.783  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.313   1.760   1.170  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.720  -1.230   1.168  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.743   0.012   2.567  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.488   0.468   2.314  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.663  -1.376   2.348  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.024  -2.559   0.623  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.867  -1.710  -0.687  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.111  -2.246  -0.884  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.993   1.618  -1.829  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.568   2.721  -0.583  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.084   2.047   1.027  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.830   2.794  -0.457  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.232   0.067  -2.086  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.577  -0.494  -1.980  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.885   1.180  -2.381  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.552   2.756  -0.125  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.799   1.892  -1.051  1.00  0.00           H  
HETATM   64  H31 UNL     1      -3.128   2.070  -1.718  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.228   1.661   1.856  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.503  -0.091   1.969  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.537   1.178   2.375  1.00  0.00           H  
HETATM   68  H35 UNL     1      -5.345   2.128   0.896  1.00  0.00           H  
HETATM   69  H36 UNL     1      -6.502  -0.566   1.331  1.00  0.00           H  
HETATM   70  H37 UNL     1      -7.906   0.228  -0.032  1.00  0.00           H  
HETATM   71  H38 UNL     1      -5.015   0.071  -2.592  1.00  0.00           H  
HETATM   72  H39 UNL     1      -6.636   0.579  -1.850  1.00  0.00           H  
HETATM   73  H40 UNL     1      -6.369  -1.057  -2.461  1.00  0.00           H  
HETATM   74  H41 UNL     1      -5.332  -2.752  -1.135  1.00  0.00           H  
HETATM   75  H42 UNL     1      -6.889  -2.092  -0.614  1.00  0.00           H  
HETATM   76  H43 UNL     1      -5.708  -2.449   0.655  1.00  0.00           H  
HETATM   77  H44 UNL     1      -3.532  -0.740  -1.642  1.00  0.00           H  
HETATM   78  H45 UNL     1      -3.411  -2.706  -0.460  1.00  0.00           H  
HETATM   79  H46 UNL     1      -3.804  -1.945   1.176  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    5    5
CONECT    3    4    4   37
CONECT    5    6   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   43
CONECT    9   44   45   46
CONECT   10   11   19   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   15   19
CONECT   14   52   53   54
CONECT   15   16   16   32
CONECT   16   17   21
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20
CONECT   20   59   60   61
CONECT   21   22   23   30
CONECT   22   62   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   27   69
CONECT   26   70
CONECT   27   28   29   30
CONECT   28   71   72   73
CONECT   29   74   75   76
CONECT   30   31   77
CONECT   31   32   78   79
CONECT   32   33   33
END

HMDB0040454
     RDKit          3D
Lucidal
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.0825   -0.8772    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.4926    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4393   -2.5626   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6359   -2.9389   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054   -1.0734    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    0.0213    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.1877    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.9612   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.3798   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    0.7970    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.2935    1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -0.4436    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510   -0.5126    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.8311   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -0.4373    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.6090   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126    1.7617   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.8929   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    0.6421   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    0.3694   -1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    0.6606   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.8738   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    0.7946    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1892    1.0853    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.1069    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    0.8075    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -0.6384   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -0.2215   -1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   -2.1094   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.6216   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.7826    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -1.6531    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -2.6701    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795   -1.3683    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.0688    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.2122    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244   -3.0325   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -1.5439   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933    0.3038    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.4186    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    2.0693    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    1.5871   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    0.2195   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    2.6292   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758    3.0559   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.3465   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.7600    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -1.2297    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.0125    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    0.4685    2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -1.3758    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -2.5585    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -1.7103   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -2.2457   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    1.6185   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    2.7210   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.0470    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.7941   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.0665   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -0.4941   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.1797   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    2.7556   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    1.8921   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.0695   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    1.6614    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.0908    1.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    1.1784    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    2.1277    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5019   -0.5662    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063    0.2276   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150    0.0710   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6365    0.5791   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -1.0574   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -2.7524   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889   -2.0920   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079   -2.4485    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -0.7401   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -2.7059   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -1.9454    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 19 10  1  0
 30 21  1  0
 19 13  1  0
 32 15  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lucialdehyde C	MeSH
(+)-Lucialdehyde C	HMDB
3-Hydroxy-7-oxolanosta-8,24-dien-26-al	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

Traditional Name

(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

CAS Registry Number

252351-96-5

SMILES

CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+

InChI Key

PIOYBULRRJNPSG-DJKKODMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
27-oxosteroid
26-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
14-alpha-methylsteroid
Oxosteroid
7-oxosteroid
3-beta-hydroxysteroid
Steroid
Cyclohexenone
Enal
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Ketone
Secondary alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:66594 )
aldehyde (CHEBI:66594 )
tetracyclic triterpenoid (CHEBI:66594 )
cyclic terpene ketone (CHEBI:66594 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040454)
Cell membrane (HMDB: HMDB0040454)

Cellular substructure

Extracellular (HMDB: HMDB0040454)
Membrane (HMDB: HMDB0040454)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040454)

Source

Endogenous

Endogenous (HMDB: HMDB0040454)

Plant

Plant (HMDB: HMDB0040454)

Animal

Animal (HMDB: HMDB0040454)

Exogenous

Food

Food (HMDB: HMDB0040454)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040454)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040454)

Cellular process

Cell signaling (HMDB: HMDB0040454)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040454)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040454)

Nutrient

Nutrient (HMDB: HMDB0040454)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040454)

Emulsifier (HMDB: HMDB0040454)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	106 - 108 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	6.16	ALOGPS
logP	6.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.62	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.03 m³·mol⁻¹	ChemAxon
Polarizability	55.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.923	31661259
DarkChem	[M-H]-	203.344	31661259
DeepCCS	[M-2H]-	241.883	30932474
DeepCCS	[M+Na]+	217.24	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.9	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	220.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucidal	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	4696.9	Standard polar	33892256
Lucidal	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3587.6	Standard non polar	33892256
Lucidal	CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O	3882.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucidal,1TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1CC3=O	3802.6	Semi standard non polar	33892256
Lucidal,1TMS,isomer #2	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C	3701.9	Semi standard non polar	33892256
Lucidal,2TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3724.1	Semi standard non polar	33892256
Lucidal,2TMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	3489.9	Standard non polar	33892256
Lucidal,1TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC3=O	4024.2	Semi standard non polar	33892256
Lucidal,1TBDMS,isomer #2	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3925.3	Semi standard non polar	33892256
Lucidal,2TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	4138.6	Semi standard non polar	33892256
Lucidal,2TBDMS,isomer #1	C/C(C=O)=C\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C(C)(C)C	3922.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbi-0016900000-c8b61a8df35c8496d65f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidal GC-MS (1 TMS) - 70eV, Positive	splash10-03di-4124890000-06504be1be6e7e015cff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucidal 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 - Lucidal 10V, Positive-QTOF	splash10-052r-1001900000-9b3a2f99c172b1bd8e10	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 20V, Positive-QTOF	splash10-05r9-2016900000-afa718760219fd9776a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 40V, Positive-QTOF	splash10-066r-4276900000-58c9d585c024ced18138	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 10V, Negative-QTOF	splash10-0udi-0000900000-0fc02100c44ed9c35378	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 20V, Negative-QTOF	splash10-0zi9-0000900000-d7d45687d36dc9b3126e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 40V, Negative-QTOF	splash10-0a4i-2002900000-0d4a78310a8a20b2db77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 10V, Positive-QTOF	splash10-052b-9113300000-23146fc8f459421f2598	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 20V, Positive-QTOF	splash10-052b-9005100000-a9e5f07f106aa0528169	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 40V, Positive-QTOF	splash10-0a4i-9226000000-8d8d3d73ddc9e633794c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 10V, Negative-QTOF	splash10-0f79-0000900000-ad5de3c829479306707f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 20V, Negative-QTOF	splash10-0fi0-0000900000-405b7b6dd26378f1efdc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucidal 40V, Negative-QTOF	splash10-0l3s-3004900000-a985144e711018b2ede6	2021-09-25	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

Not Available

KNApSAcK ID

C00033125

Chemspider ID

8542161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10366713

PDB ID

Not Available

ChEBI ID

66594

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 Lucidal (HMDB0040454)

MOL for HMDB0040454 (Lucidal)

3D MOL for HMDB0040454 (Lucidal)

3D SDF for HMDB0040454 (Lucidal)

3D-SDF for HMDB0040454 (Lucidal)

PDB for HMDB0040454 (Lucidal)

3D PDB for HMDB0040454 (Lucidal)

SMILES for HMDB0040454 (Lucidal)

INCHI for HMDB0040454 (Lucidal)

Structure for HMDB0040454 (Lucidal)

3D Structure for HMDB0040454 (Lucidal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra