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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:21:58 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035387

Secondary Accession Numbers

HMDB35387

Metabolite Identification

Common Name

(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid

Description

(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid.

Structure

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


  Mrv0541 05061308252D          

 38 41  0  0  0  0            999 V2000
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19 16  2  0  0  0  0
 20  3  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  2  0  0  0  0
 23  9  2  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
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 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 14  1  0  0  0  0
 31 24  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 26  1  0  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 20  1  0  0  0  0
 38 27  1  0  0  0  0
M  END

HMDB0035387
     RDKit          3D
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.7606    4.1678   -4.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    2.8501   -3.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0681    1.7256   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.8686   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.2758    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    1.0825   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    0.4753    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.9608    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -1.6085    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2689   -1.6605   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 84  1  0
M  END


  Mrv0541 05061308252D          

 38 41  0  0  0  0            999 V2000
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9949    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19 16  2  0  0  0  0
 20  3  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  2  0  0  0  0
 23  9  2  0  0  0  0
 23 22  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
 26 12  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 14  1  0  0  0  0
 31 24  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 20  2  0  0  0  0
 34 21  2  0  0  0  0
 35 26  1  0  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 20  1  0  0  0  0
 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035387

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-27(38-20(3)33)32(8)23-9-10-25-29(4,5)26(35)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16-

> <INCHI_KEY>
LFZXDPZHYHAKCQ-MNDPQUGUSA-N

> <FORMULA>
C32H46O6

> <MOLECULAR_WEIGHT>
526.704

> <EXACT_MASS>
526.329439204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.356943865980504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
4.9272852276666645

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.618794118226784

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3132175565543673

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785740155655704

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
148.6636

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035387
     RDKit          3D
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.7606    4.1678   -4.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    2.8501   -3.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.8213   -4.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    2.8251   -2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.7243   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.7256   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.8686   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.2758    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    1.0825   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    0.4753    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.9608    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -1.6085    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.5359    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -2.7806    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -3.3253    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -3.6581    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.5926   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -5.0121    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.1129    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    2.0058    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.2557    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.3916    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.0964    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.7474   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.4820   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -0.4876   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.1670    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.0210    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.3498    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -1.0031    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.3368    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -2.3430    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -3.5428    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -1.1500    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.4669    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689   -1.6605   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.6479   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    3.0060    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    4.6897   -4.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    4.7630   -3.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    4.0727   -5.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.8247   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.6878   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    1.2188   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.1686   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    2.3365    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    2.0639   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.3556   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.8206   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.5260    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.9206    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -0.9110    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -2.5510    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937   -4.1210    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -3.7773    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -5.4086    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.5127    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    2.7337    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011    1.3414    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.4923    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -1.0432    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.8842    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.9302   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.4817   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.3256   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    0.8309   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.2335    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.6081    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    2.1125    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.9220    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7245    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -3.1429    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -2.5154    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -2.4598    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884   -4.2011    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480    0.0123    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549   -1.2485    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    0.2849   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6968   -0.8450   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -2.2068   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -2.3987   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    2.8402    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    3.6930    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    3.4097   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  0
 37  5  1  0
 37 19  1  0
 28 23  1  0
 34 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  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       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.830   7.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.229  -6.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.195   4.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.249   5.995   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.179  -5.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.614   3.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.724   5.784   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.487  -4.302   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.089   3.142   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.143   4.358   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.779   7.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.821  -4.389   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   23                                                       
CONECT   10    9   25                                                       
CONECT   11   14   22                                                       
CONECT   12   13   26                                                       
CONECT   13   12   30                                                       
CONECT   14   11   31                                                       
CONECT   15   18   21                                                       
CONECT   16   19   21                                                       
CONECT   17   24   27                                                       
CONECT   18    1   15   24                                                  
CONECT   19    2   16   28                                                  
CONECT   20    3   33   38                                                  
CONECT   21   15   16   34                                                  
CONECT   22   11   23   30                                                  
CONECT   23    9   22   32                                                  
CONECT   24   17   18   31                                                  
CONECT   25   10   29   30                                                  
CONECT   26   12   29   35                                                  
CONECT   27   17   32   38                                                  
CONECT   28   19   36   37                                                  
CONECT   29    4    5   25   26                                             
CONECT   30    6   13   22   25                                             
CONECT   31    7   14   24   32                                             
CONECT   32    8   23   27   31                                             
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   26                                                            
CONECT   36   28                                                            
CONECT   37   28                                                            
CONECT   38   20   27                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0035387
HETATM    1  C1  UNL     1      -0.761   4.168  -4.464  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.337   2.850  -3.910  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.386   1.821  -4.501  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.143   2.825  -2.589  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.569   1.724  -1.841  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.068   1.726  -1.707  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.303   0.869  -0.443  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.635   1.276   0.100  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.680   1.082  -1.057  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.215   0.475   1.220  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.489  -0.961   0.905  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.618  -1.609   0.347  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.797  -1.536   1.271  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.112  -2.781   0.975  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.488  -3.325   1.383  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.241  -3.658   0.242  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.191  -3.593  -0.241  1.00  0.00           O  
HETATM   18  O5  UNL     1       5.861  -5.012   0.061  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.114   1.113   0.450  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.364   2.006   1.626  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.751  -0.256   1.015  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.598  -0.392   1.548  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.568   0.096   0.857  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.211   0.747  -0.408  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.928   0.482  -1.477  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.049  -0.488  -1.248  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.840  -0.167   0.000  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.008   0.021   1.216  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.354   1.350   1.902  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.311  -1.003   2.288  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.390  -2.337   1.630  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.743  -2.343   0.908  1.00  0.00           C  
HETATM   33  O6  UNL     1      -4.740  -3.543   0.176  1.00  0.00           O  
HETATM   34  C28 UNL     1      -4.966  -1.150   0.072  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.257  -0.467   0.475  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.269  -1.661  -1.351  1.00  0.00           C  
HETATM   37  C31 UNL     1       0.003   1.648  -0.471  1.00  0.00           C  
HETATM   38  C32 UNL     1      -0.491   3.006   0.000  1.00  0.00           C  
HETATM   39  H1  UNL     1       0.185   4.690  -4.739  1.00  0.00           H  
HETATM   40  H2  UNL     1      -1.243   4.763  -3.672  1.00  0.00           H  
HETATM   41  H3  UNL     1      -1.404   4.073  -5.336  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.340   0.825  -2.412  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.509   2.688  -1.497  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.518   1.219  -2.573  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.344  -0.169  -0.791  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.739   2.337   0.341  1.00  0.00           H  
HETATM   47  H9  UNL     1       4.807   2.064  -1.596  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.336   0.356  -1.783  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.644   0.821  -0.642  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.588   0.526   2.101  1.00  0.00           H  
HETATM   51  H13 UNL     1       5.207   0.921   1.545  1.00  0.00           H  
HETATM   52  H14 UNL     1       6.529  -0.911   1.798  1.00  0.00           H  
HETATM   53  H15 UNL     1       8.096  -2.551   1.837  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.294  -4.121   2.124  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.988  -3.777   0.488  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.051  -5.409   0.992  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.383   2.513   1.893  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.163   2.734   1.521  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.501   1.341   2.538  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.490  -0.492   1.803  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.919  -1.043   0.230  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.764  -0.884   2.485  1.00  0.00           H  
HETATM   63  H25 UNL     1      -1.732   0.930  -2.409  1.00  0.00           H  
HETATM   64  H26 UNL     1      -2.608  -1.482  -1.250  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.739  -0.326  -2.129  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.325   0.831  -0.234  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.205   1.234   2.581  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.460   1.608   2.494  1.00  0.00           H  
HETATM   69  H31 UNL     1      -3.506   2.112   1.129  1.00  0.00           H  
HETATM   70  H32 UNL     1      -2.667  -0.922   3.155  1.00  0.00           H  
HETATM   71  H33 UNL     1      -4.338  -0.725   2.675  1.00  0.00           H  
HETATM   72  H34 UNL     1      -3.472  -3.143   2.391  1.00  0.00           H  
HETATM   73  H35 UNL     1      -2.594  -2.515   0.906  1.00  0.00           H  
HETATM   74  H36 UNL     1      -5.502  -2.460   1.705  1.00  0.00           H  
HETATM   75  H37 UNL     1      -5.388  -4.201   0.521  1.00  0.00           H  
HETATM   76  H38 UNL     1      -6.248   0.012   1.447  1.00  0.00           H  
HETATM   77  H39 UNL     1      -7.055  -1.249   0.398  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.552   0.285  -0.313  1.00  0.00           H  
HETATM   79  H41 UNL     1      -5.697  -0.845  -1.966  1.00  0.00           H  
HETATM   80  H42 UNL     1      -4.438  -2.207  -1.790  1.00  0.00           H  
HETATM   81  H43 UNL     1      -6.098  -2.399  -1.215  1.00  0.00           H  
HETATM   82  H44 UNL     1      -1.211   2.840   0.809  1.00  0.00           H  
HETATM   83  H45 UNL     1       0.281   3.693   0.323  1.00  0.00           H  
HETATM   84  H46 UNL     1      -1.105   3.410  -0.849  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   42
CONECT    6    7   43   44
CONECT    7    8   19   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   50   51
CONECT   11   12   12   13
CONECT   13   14   14   52
CONECT   14   15   16
CONECT   15   53   54   55
CONECT   16   17   17   18
CONECT   18   56
CONECT   19   20   21   37
CONECT   20   57   58   59
CONECT   21   22   60   61
CONECT   22   23   23   62
CONECT   23   24   28
CONECT   24   25   25   37
CONECT   25   26   63
CONECT   26   27   64   65
CONECT   27   28   34   66
CONECT   28   29   30
CONECT   29   67   68   69
CONECT   30   31   70   71
CONECT   31   32   72   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   36
CONECT   35   76   77   78
CONECT   36   79   80   81
CONECT   37   38
CONECT   38   82   83   84
END

HMDB0035387
     RDKit          3D
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid
 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.7606    4.1678   -4.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    2.8501   -3.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.8213   -4.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    2.8251   -2.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    1.7243   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.7256   -1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.8686   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.2758    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    1.0825   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    0.4753    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -0.9608    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -1.6085    0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -1.5359    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124   -2.7806    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -3.3253    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -3.6581    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -3.5926   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -5.0121    0.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.1129    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    2.0058    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.2557    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.3916    1.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.0964    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.7474   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276    0.4820   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -0.4876   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -0.1670    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    0.0210    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    1.3498    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -1.0031    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -2.3368    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428   -2.3430    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -3.5428    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -1.1500    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571   -0.4669    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689   -1.6605   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.6479   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    3.0060    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    4.6897   -4.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    4.7630   -3.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    4.0727   -5.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.8247   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    2.6878   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    1.2188   -2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443   -0.1686   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    2.3365    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    2.0639   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.3556   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.8206   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.5260    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    0.9206    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -0.9110    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0962   -2.5510    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937   -4.1210    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877   -3.7773    0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509   -5.4086    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    2.5127    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    2.7337    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011    1.3414    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.4923    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -1.0432    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.8842    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.9302   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -1.4817   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.3256   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    0.8309   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048    1.2335    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.6081    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    2.1125    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.9220    3.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -0.7245    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -3.1429    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -2.5154    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -2.4598    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3884   -4.2011    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2480    0.0123    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0549   -1.2485    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5523    0.2849   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6968   -0.8450   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -2.2068   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -2.3987   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    2.8402    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812    3.6930    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    3.4097   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 24 37  1  0
 37 38  1  0
 37  5  1  0
 37 19  1  0
 28 23  1  0
 34 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 13 52  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 18 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24E)-15a-Acetoxy-3a-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oate	Generator
(24E)-15a-Acetoxy-3a-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid	Generator
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oate	Generator
(24E)-15Α-acetoxy-3α-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oate	Generator
(24E)-15Α-acetoxy-3α-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-Oic acid	Generator
15a-Acetoxy-3a-hydroxy-23-oxo-7,9(11),24E-lanostatrien-26-Oic acid	HMDB
(2Z)-6-[12-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoate	Generator

Chemical Formula

C₃₂H₄₆O₆

Average Molecular Weight

526.704

Monoisotopic Molecular Weight

526.329439204

IUPAC Name

(2Z)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

Traditional Name

(2Z)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

CAS Registry Number

117383-35-4

SMILES

CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-27(38-20(3)33)32(8)23-9-10-25-29(4,5)26(35)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16-

InChI Key

LFZXDPZHYHAKCQ-MNDPQUGUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Oxosteroid
3-hydroxysteroid
Hydroxysteroid
3-hydroxy-delta-7-steroid
Steroid
Delta-7-steroid
Medium-chain keto acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Cyclic alcohol
Enone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035387)

Source

Endogenous

Endogenous (HMDB: HMDB0035387)

Plant

Plant (HMDB: HMDB0035387)

Animal

Animal (HMDB: HMDB0035387)

Exogenous

Food

Food (HMDB: HMDB0035387)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0035387)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035387)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035387)

Lipid metabolism pathway (HMDB: HMDB0035387)

Cellular process

Cell signaling (HMDB: HMDB0035387)

Biochemical process

Lipid transport (HMDB: HMDB0035387)

Role

Biological role

Energy source (HMDB: HMDB0035387)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035387)

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	0.0016 g/L	ALOGPS
logP	6.23	ALOGPS
logP	4.93	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.66 m³·mol⁻¹	ChemAxon
Polarizability	59.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	252.229	30932474
DeepCCS	[M+Na]+	227.653	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	227.8	32859911
AllCCS	[M+Na]+	228.2	32859911
AllCCS	[M-H]-	227.0	32859911
AllCCS	[M+Na-2H]-	229.9	32859911
AllCCS	[M+HCOO]-	233.3	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.	8.53 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2701 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	40.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3571.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	313.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	254.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	941.0 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	902.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1604.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	702.0 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	2185.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	560.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	193.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	428.3 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid	CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	5619.5	Standard polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid	CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	3515.3	Standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid	CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C	4114.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	3915.3	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	3915.3	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #2	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	4002.9	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #2	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	4002.9	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4067.4	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4067.4	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	3784.1	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	3784.1	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #2	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	3886.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #2	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	3886.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	3929.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	3929.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,3TMS,isomer #1	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	3772.6	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,3TMS,isomer #1	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C)C4(C)C)C12C	3891.7	Standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4153.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4153.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #2	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4224.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #2	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4224.2	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4306.0	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,1TBDMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4306.0	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4258.6	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #1	CC(=O)OC1CC(C(C)CC(=O)/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4258.6	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #2	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4334.6	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #2	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O)C4(C)C)C12C	4334.6	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4392.1	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,2TBDMS,isomer #3	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4392.1	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,3TBDMS,isomer #1	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4424.7	Semi standard non polar	33892256
(24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid,3TBDMS,isomer #1	CC(=O)OC1CC(C(C)C=C(/C=C(/C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2(C)CC=C3C(=CCC4C3(C)CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C12C	4503.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-1021920000-330fc885fbc1de468da2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid GC-MS (2 TMS) - 70eV, Positive	splash10-053u-2001197000-17480e520148b9f29874	2017-10-06	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 - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Positive-QTOF	splash10-0a6r-1000970000-1c95ac0dfc4625cfa662	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Positive-QTOF	splash10-02mr-3000900000-c98e6e5ea7d917b4dd58	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Positive-QTOF	splash10-01b9-4332900000-d6d7e06637777f44be0b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Negative-QTOF	splash10-004i-2000690000-3d9d4e1b8dc8564b93fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Negative-QTOF	splash10-05qi-5000920000-9d52c351eb7d9ab2fe7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Negative-QTOF	splash10-052r-9000600000-cf9491395e40c907ec8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Positive-QTOF	splash10-002e-1209840000-4bfef9f733522c7e0692	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Positive-QTOF	splash10-0a4r-3902300000-2df44255388cc80e9b76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Positive-QTOF	splash10-0a4i-8923200000-e105f369930419fe7825	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 10V, Negative-QTOF	splash10-003r-1000960000-800f128099ae0a26b6b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 20V, Negative-QTOF	splash10-0a4i-9004700000-3af172b23e14081da293	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid 40V, Negative-QTOF	splash10-0a4i-9800500000-04ff227abc23aa674a62	2021-09-23	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

FDB014062

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751734

PDB ID

Not Available

ChEBI ID

175941

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 (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid (HMDB0035387)

MOL for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D MOL for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D SDF for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D-SDF for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

PDB for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D PDB for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

SMILES for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

INCHI for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

Structure for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

3D Structure for HMDB0035387 ((24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra