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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:58:36 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036800

Secondary Accession Numbers

HMDB36800

Metabolite Identification

Common Name

3beta-Hydroxy-22(30)-hopen-29-al

Description

Azorhodine 2G, also known as E128 or fast crimson GR, belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Azorhodine 2G is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 01101310162D          

 34 38  0  0  0  0            999 V2000
   -4.0464   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609  -10.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609  -10.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0464  -11.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320  -10.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6175   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175  -11.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 25  1  1  0  0  0
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 18 30  1  1  0  0  0
 21 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
M  END

HMDB0036800
     RDKit          3D
3beta-Hydroxy-22(30)-hopen-29-al
 80 84  0  0  0  0  0  0  0  0999 V2000
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 32 79  1  0
 32 80  1  0
M  END


  Mrv0541 01101310162D          

 34 38  0  0  0  0            999 V2000
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 15  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
  3 22  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 14 27  1  1  0  0  0
 13 28  1  6  0  0  0
 15 29  1  6  0  0  0
 18 30  1  1  0  0  0
 21 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036800

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22?,23+,24?,25-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
IXBAWFNSWVWXAS-DJDCKNGGSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.325943680316286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]prop-2-enal

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.481122827666669

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350325960580677

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.7001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036800
     RDKit          3D
3beta-Hydroxy-22(30)-hopen-29-al
 80 84  0  0  0  0  0  0  0  0999 V2000
    5.2967   -0.1603    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.2235    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184   -0.1122    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -0.1702    0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.4082    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1493    0.8980   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.3653   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.0063   -0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5179   -0.6608   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.5332    0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0150   -1.8494    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.6673    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -1.1604   -0.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0165   -2.2959   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.0930   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9366    0.8809   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.3126   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5495    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    0.8773    0.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6899    0.7559    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    2.3789    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    2.7596    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    1.9373   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2248    2.1515   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.4616   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.0352   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -0.2366    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.1756   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.2715   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.4551   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.9064    0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0184   -1.7179    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -0.2294    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -0.0267    3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    0.0155    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -1.2341   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.6459    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    0.7116   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.9170   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.9385    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -1.5929   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.7987   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -0.0030   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.2124    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -2.1532    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -2.6758    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.8378    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.6286    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.1817   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -2.1250   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -2.6530   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    0.7462    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.3037   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.7516   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.3828   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    1.3261   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    0.9523    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.7367    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.0906    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.4408    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.6261   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    2.9094    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    3.8190   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    2.8163    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    2.3414   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8926    1.9194   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    0.5248   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -1.1080   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.1598   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392    0.4210    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.2111    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -0.5231    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.6545   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -1.5366   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -1.9674   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.9718   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.5478   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -2.7956    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.5551    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.7335    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 10  5  1  0
 31 13  1  0
 15  8  1  0
 31 18  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  6
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -7.553 -17.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.887 -18.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.887 -20.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.553 -21.047   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.220 -20.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.220 -18.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.886 -17.967   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.886 -21.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.552 -20.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.552 -18.737   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.552 -15.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.886 -16.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.219 -17.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.219 -16.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.885 -15.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.885 -18.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.449 -17.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.449 -16.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.885 -14.117   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.782 -14.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.782 -15.657   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.221 -21.047   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.553 -22.587   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.887 -21.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.220 -17.197   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.552 -17.197   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.219 -14.887   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -2.219 -19.507   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.885 -17.197   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.449 -14.887   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       3.116 -16.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.116 -17.967   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.450 -15.657   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.450 -18.737   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   28                                             
CONECT   14   11   15   13   27                                             
CONECT   15   14   18   19   29                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   30                                             
CONECT   19   15   20                                                       
CONECT   20   21   19                                                       
CONECT   21   18   20   31                                                  
CONECT   22    3                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   14                                                            
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   21   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0036800
HETATM    1  C1  UNL     1       5.297  -0.160   2.944  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.846  -0.223   1.764  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.318  -0.112   1.661  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.865  -0.170   0.539  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.028  -0.408   0.547  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.149   0.898  -0.268  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.720   1.365  -0.497  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.047  -0.006  -0.589  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.518  -0.661  -1.807  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.592  -0.533   0.735  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.015  -1.849   1.096  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.524  -1.667   1.282  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.872  -1.160  -0.017  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.017  -2.296  -0.988  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.568   0.093  -0.369  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.937   0.881  -1.453  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.433   1.313  -0.935  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.914   0.550   0.234  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.365   0.877   0.468  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.690   0.756   1.907  1.00  0.00           C  
HETATM   21  C20 UNL     1      -2.532   2.379   0.145  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.999   2.760   0.336  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.933   1.937  -0.469  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.225   2.151  -0.008  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.679   0.462  -0.466  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.226  -0.035  -1.824  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.460  -0.237   0.579  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.213   0.176  -0.521  1.00  0.00           C  
HETATM   29  C27 UNL     1      -2.896  -1.271  -0.752  1.00  0.00           C  
HETATM   30  C28 UNL     1      -1.418  -1.455  -1.015  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.595  -0.906   0.164  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.018  -1.718   1.344  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.248  -0.229   3.123  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.956  -0.027   3.816  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.888   0.015   2.544  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.514  -1.234  -0.022  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.740   1.646   0.285  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.678   0.712  -1.224  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.624   1.917  -1.446  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.358   1.939   0.373  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.109  -1.593  -1.678  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.653  -0.799  -2.524  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.206  -0.003  -2.425  1.00  0.00           H  
HETATM   44  H12 UNL     1       3.237   0.212   1.477  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.419  -2.153   2.079  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.289  -2.676   0.414  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.417  -0.838   2.015  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.134  -2.629   1.610  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.513  -3.182  -0.489  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.518  -2.125  -1.960  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.031  -2.653  -1.164  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.509   0.746   0.562  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.865   0.304  -2.396  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.589   1.752  -1.680  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.283   2.383  -0.601  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.056   1.326  -1.827  1.00  0.00           H  
HETATM   57  H25 UNL     1      -0.401   0.952   1.159  1.00  0.00           H  
HETATM   58  H26 UNL     1      -2.936   1.737   2.422  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.492   0.091   2.195  1.00  0.00           H  
HETATM   60  H28 UNL     1      -1.770   0.441   2.488  1.00  0.00           H  
HETATM   61  H29 UNL     1      -2.287   2.626  -0.878  1.00  0.00           H  
HETATM   62  H30 UNL     1      -1.961   2.909   0.921  1.00  0.00           H  
HETATM   63  H31 UNL     1      -4.062   3.819  -0.055  1.00  0.00           H  
HETATM   64  H32 UNL     1      -4.305   2.816   1.378  1.00  0.00           H  
HETATM   65  H33 UNL     1      -4.918   2.341  -1.523  1.00  0.00           H  
HETATM   66  H34 UNL     1      -6.893   1.919  -0.693  1.00  0.00           H  
HETATM   67  H35 UNL     1      -6.134   0.525  -2.063  1.00  0.00           H  
HETATM   68  H36 UNL     1      -5.496  -1.108  -1.740  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.480   0.160  -2.620  1.00  0.00           H  
HETATM   70  H38 UNL     1      -5.739   0.421   1.456  1.00  0.00           H  
HETATM   71  H39 UNL     1      -5.035  -1.211   0.913  1.00  0.00           H  
HETATM   72  H40 UNL     1      -6.479  -0.523   0.173  1.00  0.00           H  
HETATM   73  H41 UNL     1      -2.936   0.654  -1.521  1.00  0.00           H  
HETATM   74  H42 UNL     1      -3.391  -1.537  -1.739  1.00  0.00           H  
HETATM   75  H43 UNL     1      -3.329  -1.967  -0.041  1.00  0.00           H  
HETATM   76  H44 UNL     1      -1.162  -0.972  -1.957  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.291  -2.548  -1.141  1.00  0.00           H  
HETATM   78  H46 UNL     1      -0.808  -2.796   1.053  1.00  0.00           H  
HETATM   79  H47 UNL     1      -0.466  -1.555   2.267  1.00  0.00           H  
HETATM   80  H48 UNL     1      -2.101  -1.733   1.551  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3    5
CONECT    3    4    4   35
CONECT    5    6   10   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   10   15
CONECT    9   41   42   43
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   15   31
CONECT   14   49   50   51
CONECT   15   16   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   31   57
CONECT   19   20   21   28
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25   65
CONECT   24   66
CONECT   25   26   27   28
CONECT   26   67   68   69
CONECT   27   70   71   72
CONECT   28   29   73
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32
CONECT   32   78   79   80
END

HMDB0036800
     RDKit          3D
3beta-Hydroxy-22(30)-hopen-29-al
 80 84  0  0  0  0  0  0  0  0999 V2000
    5.2967   -0.1603    2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.2235    1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184   -0.1122    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -0.1702    0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0283   -0.4082    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1493    0.8980   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.3653   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -0.0063   -0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5179   -0.6608   -1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.5332    0.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0150   -1.8494    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.6673    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -1.1604   -0.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0165   -2.2959   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.0930   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9366    0.8809   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.3126   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.5495    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    0.8773    0.4675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6899    0.7559    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    2.3789    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    2.7596    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325    1.9373   -0.4688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2248    2.1515   -0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787    0.4616   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -0.0352   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -0.2366    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    0.1756   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.2715   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.4551   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -0.9064    0.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0184   -1.7179    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -0.2294    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -0.0267    3.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8878    0.0155    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -1.2341   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    1.6459    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    0.7116   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    1.9170   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.9385    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -1.5929   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.7987   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -0.0030   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.2124    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -2.1532    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -2.6758    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.8378    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.6286    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.1817   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -2.1250   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -2.6530   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    0.7462    0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.3037   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.7516   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.3828   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    1.3261   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    0.9523    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.7367    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.0906    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.4408    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    2.6261   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    2.9094    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    3.8190   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    2.8163    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9175    2.3414   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8926    1.9194   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    0.5248   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -1.1080   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.1598   -2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392    0.4210    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352   -1.2111    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4795   -0.5231    0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.6545   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -1.5366   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -1.9674   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.9718   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.5478   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -2.7956    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.5551    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.7335    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 10  5  1  0
 31 13  1  0
 15  8  1  0
 31 18  1  0
 28 19  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  6
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  1
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  6
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(Acetylamino)-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid, 9ci	HMDB
Brilliant acid red g	HMDB
e128	HMDB
Fast crimson GR	HMDB
Naphthazine rose 2g	HMDB
Red 2g	HMDB
Solar fast red 3g	HMDB
Vopsider red astr g	HMDB
3b-Hydroxy-22(30)-hopen-29-al	HMDB, Generator
3Β-hydroxy-22(30)-hopen-29-al	Generator

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.7009

Monoisotopic Molecular Weight

440.36543078

IUPAC Name

2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]prop-2-enal

Traditional Name

2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]prop-2-enal

CAS Registry Number

62505-75-3

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O

InChI Identifier

InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22?,23+,24?,25-,27-,28-,29+,30+/m0/s1

InChI Key

IXBAWFNSWVWXAS-DJDCKNGGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
1-naphthol
Arylsulfonic acid or derivatives
N-acetylarylamine
1-sulfo,2-unsubstituted aromatic compound
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Acetamide
Azo compound
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036800)
Cell membrane (HMDB: HMDB0036800)

Cellular substructure

Extracellular (HMDB: HMDB0036800)
Membrane (HMDB: HMDB0036800)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036800)

Source

Endogenous

Endogenous (HMDB: HMDB0036800)

Plant

Plant (HMDB: HMDB0036800)

Animal

Animal (HMDB: HMDB0036800)

Exogenous

Food

Food (HMDB: HMDB0036800)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036800)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036800)

Cellular process

Cell signaling (HMDB: HMDB0036800)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036800)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036800)

Nutrient

Nutrient (HMDB: HMDB0036800)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036800)

Emulsifier (HMDB: HMDB0036800)

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	0.00019 g/L	ALOGPS
logP	5.84	ALOGPS
logP	6.48	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.7 m³·mol⁻¹	ChemAxon
Polarizability	54.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.09	31661259
DarkChem	[M-H]-	196.702	31661259
DeepCCS	[M-2H]-	242.785	30932474
DeepCCS	[M+Na]+	217.619	30932474
AllCCS	[M+H]+	216.4	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	218.0	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	210.8	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	215.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3beta-Hydroxy-22(30)-hopen-29-al	[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O	2832.9	Standard polar	33892256
3beta-Hydroxy-22(30)-hopen-29-al	[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O	3421.4	Standard non polar	33892256
3beta-Hydroxy-22(30)-hopen-29-al	[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O	3682.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3beta-Hydroxy-22(30)-hopen-29-al,1TMS,isomer #1	C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC2[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)C3CC[C@]21C	3647.3	Semi standard non polar	33892256
3beta-Hydroxy-22(30)-hopen-29-al,1TBDMS,isomer #1	C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC2[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C3CC[C@]21C	3856.7	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 - 3beta-Hydroxy-22(30)-hopen-29-al GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0124900000-516fdad4eb6899c48193	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al GC-MS (1 TMS) - 70eV, Positive	splash10-000t-1011900000-ad679ecf31c40c263294	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 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 - 3beta-Hydroxy-22(30)-hopen-29-al 10V, Positive-QTOF	splash10-00dl-0001900000-631b7b6adafd6c3865d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 20V, Positive-QTOF	splash10-00xu-1239800000-17184e2aadf82b29ddf5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 40V, Positive-QTOF	splash10-02t9-1398800000-75af5b7f568e664733bc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 10V, Negative-QTOF	splash10-000i-0000900000-54de3340a2b5b3521ce6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 20V, Negative-QTOF	splash10-000i-0000900000-7ddbffd2b7685ccd3463	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 40V, Negative-QTOF	splash10-05fr-2007900000-39ba11aaf380b105dd49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 10V, Positive-QTOF	splash10-0006-0009700000-2e50b5c8c5bdef04e821	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 20V, Positive-QTOF	splash10-0l3u-6797100000-256834a964b7948ae9ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 40V, Positive-QTOF	splash10-014r-9324000000-00de5799c8ffc5e1f1fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 10V, Negative-QTOF	splash10-000i-0000900000-bdfe62598d8cbf35f2e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 20V, Negative-QTOF	splash10-000i-0000900000-43d3bf3fc9209b51593b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3beta-Hydroxy-22(30)-hopen-29-al 40V, Negative-QTOF	splash10-000i-0000900000-663136c700498861738b	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

FDB015740

KNApSAcK ID

Not Available

Chemspider ID

14731274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 3beta-Hydroxy-22(30)-hopen-29-al (HMDB0036800)

MOL for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

3D MOL for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

3D SDF for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

3D-SDF for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

PDB for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

3D PDB for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

SMILES for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

INCHI for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

Structure for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

3D Structure for HMDB0036800 (3beta-Hydroxy-22(30)-hopen-29-al)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra