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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:26:35 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034567

Secondary Accession Numbers

HMDB34567

Metabolite Identification

Common Name

(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid

Description

(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review a significant number of articles have been published on (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid.

Structure

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


  Mrv0541 05061308522D          

 34 38  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
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 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 11  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  0  0  0  0
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 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
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 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0034567
     RDKit          3D
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.7337   -2.5962    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -1.1171    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 82  1  0
M  END


  Mrv0541 05061308522D          

 34 38  0  0  0  0            999 V2000
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 11  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 14  1  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034567

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16-

> <INCHI_KEY>
MZUPEDPADUBWHX-MNDPQUGUSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.478835247680166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.5085439113333345

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.88227031891336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.62681890234365

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351340127426229

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.2659

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034567
     RDKit          3D
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.7337   -2.5962    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -1.1171    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -0.5702    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    0.8404    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.7116    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.1204    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    0.7357   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.4978   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.8821   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    2.2539   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    1.9320   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.4964   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.2960   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.2507   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.4693   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    1.2533    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -0.1134    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360   -0.2938    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.9951    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288   -1.3337    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9762   -0.6884    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    0.3756   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6733   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -1.0207   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.1150   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0841   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.7681   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.1547    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.1177    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.0197   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.4289   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -0.3394    2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212   -0.9350    2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.0151    2.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769   -3.0024    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -3.0963    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -2.6623    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -1.2769    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.1234    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586    1.3207   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.2297    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    0.5456    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.3292   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    2.5542   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.4163   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.9680   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    0.6599   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    2.6267   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.9747   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.6498   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    2.0662   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.8446   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -1.0612   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.3997   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0819   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.1141   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.0803   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    1.9709    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    1.5226   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.1795    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    0.7087    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    1.4963    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964    1.6610    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.8484    3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -2.2707    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043   -1.4662    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -1.2108    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8174   -0.0228   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -2.6380   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.7718   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    0.0041   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.6411   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -2.6467    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -2.7831   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.7732    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.8692    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.6590    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    1.0958    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.9493   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.0124   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -1.5049   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543    1.4276    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.439   7.762   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.384   8.978   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.855   9.983   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   22                                                       
CONECT    8    7   23                                                       
CONECT    9   11   21                                                       
CONECT   10   12   24                                                       
CONECT   11    9   28                                                       
CONECT   12   10   29                                                       
CONECT   13   14   27                                                       
CONECT   14   13   30                                                       
CONECT   15   18   20                                                       
CONECT   16   19   20                                                       
CONECT   17   29   30                                                       
CONECT   18    1   15   21                                                  
CONECT   19    2   16   25                                                  
CONECT   20   15   16   31                                                  
CONECT   21    9   18   27                                                  
CONECT   22    7   26   29                                                  
CONECT   23    8   28   30                                                  
CONECT   24   10   26   32                                                  
CONECT   25   19   33   34                                                  
CONECT   26    3    4   22   24                                             
CONECT   27    5   13   21   28                                             
CONECT   28    6   11   23   27                                             
CONECT   29   12   17   22   30                                             
CONECT   30   14   17   23   29                                             
CONECT   31   20                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0034567
HETATM    1  C1  UNL     1       6.734  -2.596   1.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.480  -1.117   1.543  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.421  -0.570   0.996  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.082   0.840   1.090  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.942   1.712   0.454  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.623   1.120   0.691  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.295   0.736  -0.701  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.187   1.498  -1.710  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.929   0.882  -1.179  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.309   2.254  -1.160  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.039   1.932  -1.971  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.283   0.496  -1.651  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.101  -0.296  -2.937  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.653   0.251  -1.160  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.346   1.469  -0.590  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.501   1.253   0.280  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.657  -0.113   0.906  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.136  -0.294   1.235  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.698   0.995   1.829  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.229  -1.334   2.359  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.976  -0.688   0.088  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.466   0.376  -0.667  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.336  -1.673  -0.864  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.004  -1.021  -1.281  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.165  -1.115  -0.009  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.143  -2.084  -0.007  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.642  -0.768  -0.114  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.974  -0.155   1.090  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.456   0.118   0.728  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.828   0.020  -0.692  1.00  0.00           C  
HETATM   31  C29 UNL     1       1.194  -1.429  -0.990  1.00  0.00           C  
HETATM   32  C30 UNL     1       7.424  -0.339   2.312  1.00  0.00           C  
HETATM   33  O3  UNL     1       8.421  -0.935   2.810  1.00  0.00           O  
HETATM   34  O4  UNL     1       7.332   1.015   2.556  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.977  -3.002   2.370  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.902  -3.096   0.878  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.670  -2.662   0.774  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.778  -1.277   0.440  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.090   1.123   2.186  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.659   1.321  -0.065  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.506   2.230   0.851  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.058   0.546   1.449  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.607  -0.329  -0.859  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.271   2.554  -1.460  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.657   1.416  -2.680  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.147   0.968  -1.863  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.976   0.660  -2.311  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.036   2.627  -0.178  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.943   2.975  -1.683  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.757   2.650  -1.825  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.378   2.066  -3.043  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.828  -0.845  -3.017  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.924  -1.061  -3.054  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.276   0.400  -3.809  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.304  -0.082  -2.016  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.591   2.114  -0.061  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.680   2.080  -1.480  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.472   1.971   1.156  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.480   1.523  -0.218  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.145  -0.180   1.911  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.567   0.709   2.480  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.962   1.496   2.490  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.096   1.661   1.037  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.699  -0.848   3.230  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.731  -2.271   2.076  1.00  0.00           H  
HETATM   66  H32 UNL     1      -6.304  -1.466   2.583  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.891  -1.211   0.494  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.817  -0.023  -1.508  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.105  -2.638  -0.411  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.995  -1.772  -1.739  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.275   0.004  -1.552  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.616  -1.641  -2.092  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.933  -2.647   0.951  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.040  -2.783  -0.868  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.410   0.773   1.455  1.00  0.00           H  
HETATM   76  H42 UNL     1      -1.052  -0.869   1.963  1.00  0.00           H  
HETATM   77  H43 UNL     1       1.061  -0.659   1.288  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.785   1.096   1.141  1.00  0.00           H  
HETATM   79  H45 UNL     1       1.457  -1.949  -0.021  1.00  0.00           H  
HETATM   80  H46 UNL     1       0.379  -2.012  -1.418  1.00  0.00           H  
HETATM   81  H47 UNL     1       2.119  -1.505  -1.595  1.00  0.00           H  
HETATM   82  H48 UNL     1       7.454   1.428   3.481  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   32
CONECT    3    4   38
CONECT    4    5    6   39
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   30   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   14   30
CONECT   13   52   53   54
CONECT   14   15   27   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   25   60
CONECT   18   19   20   21
CONECT   19   61   62   63
CONECT   20   64   65   66
CONECT   21   22   23   67
CONECT   22   68
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   26   27
CONECT   26   27   73   74
CONECT   27   28
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31
CONECT   31   79   80   81
CONECT   32   33   33   34
CONECT   34   82
END

HMDB0034567
     RDKit          3D
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid
 82 86  0  0  0  0  0  0  0  0999 V2000
    6.7337   -2.5962    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   -1.1171    1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -0.5702    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    0.8404    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416    1.7116    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.1204    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    0.7357   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.4978   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.8821   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091    2.2539   -1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    1.9320   -1.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.4964   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.2960   -2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    0.2507   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    1.4693   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    1.2533    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -0.1134    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360   -0.2938    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977    0.9951    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288   -1.3337    2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9762   -0.6884    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    0.3756   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -1.6733   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -1.0207   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.1150   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0841   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.7681   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.1547    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.1177    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.0197   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.4289   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -0.3394    2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4212   -0.9350    2.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.0151    2.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769   -3.0024    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -3.0963    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -2.6623    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -1.2769    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.1234    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6586    1.3207   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.2297    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    0.5456    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.3292   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    2.5542   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    1.4163   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.9680   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    0.6599   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    2.6267   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.9747   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    2.6498   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    2.0662   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -0.8446   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -1.0612   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    0.3997   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.0819   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.1141   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.0803   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    1.9709    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    1.5226   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.1795    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5669    0.7087    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    1.4963    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964    1.6610    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.8484    3.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308   -2.2707    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043   -1.4662    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8908   -1.2108    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8174   -0.0228   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -2.6380   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947   -1.7718   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    0.0041   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -1.6411   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -2.6467    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -2.7831   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    0.7732    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -0.8692    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.6590    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850    1.0958    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -1.9493   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.0124   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -1.5049   -1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4543    1.4276    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  2  0
 32 34  1  0
 30  9  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
 27 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 26 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,23XI)-3,23-dihydroxycycloart-24-en-26-Oate	Generator
(3b,23XI)-3,23-dihydroxycycloart-24-en-26-Oic acid	Generator
(3beta,23XI)-3,23-dihydroxycycloart-24-en-26-Oate	Generator
(3Β,23xi)-3,23-dihydroxycycloart-24-en-26-Oate	Generator
(3Β,23xi)-3,23-dihydroxycycloart-24-en-26-Oic acid	Generator
(2Z)-4-Hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoate	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

(2Z)-4-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

Traditional Name

(2Z)-4-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C

InChI Identifier

InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16-

InChI Key

MZUPEDPADUBWHX-MNDPQUGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034567)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034567)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034567)

Source

Endogenous

Endogenous (HMDB: HMDB0034567)

Plant

Plant (HMDB: HMDB0034567)

Animal

Animal (HMDB: HMDB0034567)

Exogenous

Food

Food (HMDB: HMDB0034567)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034567)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034567)

Lipid metabolism pathway (HMDB: HMDB0034567)

Cellular process

Cell signaling (HMDB: HMDB0034567)

Biochemical process

Lipid transport (HMDB: HMDB0034567)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034567)

Molecular messenger

Signaling molecule (HMDB: HMDB0034567)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034567)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 242 °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	0.00094 g/L	ALOGPS
logP	4.52	ALOGPS
logP	5.51	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.27 m³·mol⁻¹	ChemAxon
Polarizability	56.48 Å³	ChemAxon
Number of Rings	5	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]+	211.836	31661259
DarkChem	[M-H]-	203.772	31661259
DeepCCS	[M-2H]-	247.388	30932474
DeepCCS	[M+Na]+	222.822	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	217.2	32859911
AllCCS	[M+NH4]+	220.2	32859911
AllCCS	[M+Na]+	220.6	32859911
AllCCS	[M-H]-	213.9	32859911
AllCCS	[M+Na-2H]-	216.4	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.83 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5645 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	65.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2905.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	676.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	692.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	772.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1315.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	620.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1582.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	491.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	526.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	188.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	392.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid	CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3472.1	Standard polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid	CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	3598.3	Standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid	CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C	4006.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,1TMS,isomer #1	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)O[Si](C)(C)C)C(=O)O	3993.3	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,1TMS,isomer #2	C/C(=C/C(O)CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3924.8	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,1TMS,isomer #3	C/C(=C/C(O)CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)C(=O)O	4021.1	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,2TMS,isomer #1	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C)C(=O)O	4010.5	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,2TMS,isomer #2	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3924.9	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,2TMS,isomer #3	C/C(=C/C(O)CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C	3879.7	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,3TMS,isomer #1	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3840.2	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,1TBDMS,isomer #1	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C)C(=O)O	4228.8	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,1TBDMS,isomer #2	C/C(=C/C(O)CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4151.0	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,1TBDMS,isomer #3	C/C(=C/C(O)CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(=O)O	4242.2	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,2TBDMS,isomer #1	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C)C(=O)O	4455.3	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,2TBDMS,isomer #2	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4384.0	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,2TBDMS,isomer #3	C/C(=C/C(O)CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)C(=O)O[Si](C)(C)C(C)(C)C	4332.5	Semi standard non polar	33892256
(3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid,3TBDMS,isomer #1	C/C(=C/C(CC(C)C1CCC2(C)C3CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC45CC35CCC12C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4502.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2114900000-4e03c224d1357c7a68c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1001019000-9b8c445007e279ce7899	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 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,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-990976e685fa1d8c3a6f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 20V, Positive-QTOF	splash10-0aei-4009800000-954200f3fef2c884b2ad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 40V, Positive-QTOF	splash10-0a4i-2009600000-45f0ad35514ed8f80fe0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 10V, Negative-QTOF	splash10-00di-0000900000-ccf848996ea6b0f5514e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 20V, Negative-QTOF	splash10-0kmr-2002900000-f97876336f2b82ee3361	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 40V, Negative-QTOF	splash10-0a4u-9005400000-95a992411c71eb5ded85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 10V, Positive-QTOF	splash10-00rl-1209400000-68ddb6f576ea42eb3e53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 20V, Positive-QTOF	splash10-02tl-4429500000-a9d96616e1f4b18ace2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 40V, Positive-QTOF	splash10-0006-9576200000-668dbf8b094c5a3e90b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 10V, Negative-QTOF	splash10-00di-0000900000-cb03f30cfea1cc2c304a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 20V, Negative-QTOF	splash10-0a6r-0001900000-1ab0562d5d3130960d0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid 40V, Negative-QTOF	splash10-0cdi-4202900000-005fd36f128f862ba249	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013080

KNApSAcK ID

Not Available

Chemspider ID

74886407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751582

PDB ID

Not Available

ChEBI ID

175714

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,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid (HMDB0034567)

MOL for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

3D MOL for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

3D SDF for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

3D-SDF for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

PDB for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

3D PDB for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

SMILES for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

INCHI for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

Structure for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

3D Structure for HMDB0034567 ((3beta,23xi)-3,23-Dihydroxycycloart-24-en-26-oic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra