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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:38:06 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035624

Secondary Accession Numbers

HMDB35624

Metabolite Identification

Common Name

(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione

Description

(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308362D          

 34 38  0  0  0  0            999 V2000
    1.8845    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -3.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    3.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0035624
     RDKit          3D
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.8813    0.4610   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.0285   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2621   -0.7804    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -2.1904   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.7134   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
M  END


  Mrv0541 05061308362D          

 34 38  0  0  0  0            999 V2000
    1.8845    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5847    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035624

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3

> <INCHI_KEY>
DIKWKAQBKMFLHS-UHFFFAOYSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.6567

> <EXACT_MASS>
472.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90642618660025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5'-one

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.857292189666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270020519486955

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.573736955302948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853352747664827

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
131.94779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035624
     RDKit          3D
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.8813    0.4610   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.0285   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    0.7255   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.3751   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.3070   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -0.1093    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -0.6481    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -2.1350    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -0.2233    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.2765    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.5026   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.1475   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.2144   -2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.1652   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.5729    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -1.2500    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.6014    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.7804    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -2.1904   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.7134   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.5436   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -1.5007    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.6355    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.2679    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3255    0.4791    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    0.9726    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.5692   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    0.9965   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.4391    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    3.3031   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    0.6909   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    1.0897   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    1.0341   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -0.3969   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    0.6871   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631    0.9478   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.6393   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    0.7360    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    2.1495   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.2798   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.9328    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -0.7114    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.2333    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -2.6362    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -2.3034    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -2.6293    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.5196    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.8976    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    2.1333    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.0172   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.8387   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.7825   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.7051   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.3219    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.0201    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9268    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.5019    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -2.3486   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.2975   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.9532    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -1.3855   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.6061   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.4343   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -2.1942    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -2.1599    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.3447    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.0958    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    0.9771   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.5569   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121    0.5508   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    2.7103    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    2.6276    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    3.2273   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.3372    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.4659   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.1364   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    2.0641   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    0.6732   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34  5  1  0
 18  9  1  0
 31 20  1  0
 18 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 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
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  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  O   UNK     0       3.518   2.187   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.518   3.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.052   4.202   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.149   2.957   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.052   1.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.958   0.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.052  -0.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.589  -0.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.589   1.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.746   2.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.080   1.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.080  -0.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.746  -1.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.746  -2.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.080  -3.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.412  -2.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.412  -1.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.747  -0.305   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.079  -1.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.079  -2.615   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.747  -3.386   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.025  -4.746   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.842  -6.051   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.471  -4.745   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.010  -4.798   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.033   2.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.413   0.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.413  -3.385   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.186   3.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.762   4.633   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.169   4.007   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.601   6.165   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.414   4.913   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.589  -1.846   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    1    4    6    9                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   34                                             
CONECT    9    5    8   10   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   12   16   18   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   16   20   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26    9                                                            
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29    4                                                            
CONECT   30    2   31   32                                                  
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34    8                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035624
HETATM    1  C1  UNL     1       7.881   0.461  -1.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.003   1.029  -0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.600   0.726  -0.889  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.076   1.375  -1.791  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.785  -0.307  -0.199  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.739  -0.109   1.294  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.331  -0.648   1.599  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.480  -2.135   1.735  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.621  -0.223   0.342  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.322   1.276   0.484  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.181   1.503  -0.458  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.640   0.147  -0.852  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.012  -0.214  -2.272  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.848   0.165  -0.791  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.475  -0.573   0.108  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.856  -1.250   1.261  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.506  -0.601   1.452  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.262  -0.780   0.167  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.229  -2.190  -0.355  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.973  -0.713  -0.091  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.078  -1.544  -1.376  1.00  0.00           C  
HETATM   22  C21 UNL     1      -3.595  -1.501   0.998  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.289  -0.636   2.032  1.00  0.00           C  
HETATM   24  C23 UNL     1      -5.217   0.268   1.352  1.00  0.00           C  
HETATM   25  O2  UNL     1      -6.325   0.479   1.827  1.00  0.00           O  
HETATM   26  C24 UNL     1      -4.870   0.973   0.059  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.912   0.569  -0.928  1.00  0.00           C  
HETATM   28  O3  UNL     1      -7.156   0.997  -0.402  1.00  0.00           O  
HETATM   29  C26 UNL     1      -5.075   2.439   0.379  1.00  0.00           C  
HETATM   30  O4  UNL     1      -4.833   3.303  -0.645  1.00  0.00           O  
HETATM   31  C27 UNL     1      -3.468   0.691  -0.273  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.017   1.090  -1.662  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.532   1.034  -1.769  1.00  0.00           C  
HETATM   34  O5  UNL     1       3.507  -0.397  -0.678  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.363   0.687  -2.623  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.863   0.948  -1.649  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.962  -0.639  -1.600  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.307   0.736   0.445  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.124   2.149  -0.629  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.291  -1.280  -0.375  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.847   0.933   1.613  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.504  -0.711   1.826  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.923  -0.233   2.517  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.686  -2.636   2.292  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.423  -2.303   2.336  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.705  -2.629   0.752  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.083   1.520   1.533  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.166   1.898   0.176  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.398   2.133   0.008  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.499   2.017  -1.393  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.206  -0.839  -2.755  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.937  -0.783  -2.364  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.069   0.705  -2.891  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.677  -2.322   1.120  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.411  -1.020   2.209  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.013  -0.927   2.353  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.296   0.502   1.569  1.00  0.00           H  
HETATM   58  H24 UNL     1       2.041  -2.349  -1.062  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.275  -2.297  -0.935  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.164  -2.953   0.452  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.192  -1.385  -2.038  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.000  -2.606  -1.056  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.024  -1.434  -1.895  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.920  -2.194   1.528  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.408  -2.160   0.584  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.888  -1.345   2.666  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.594  -0.096   2.678  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.820   0.977  -1.928  1.00  0.00           H  
HETATM   69  H35 UNL     1      -6.005  -0.557  -0.896  1.00  0.00           H  
HETATM   70  H36 UNL     1      -7.912   0.551  -0.863  1.00  0.00           H  
HETATM   71  H37 UNL     1      -4.414   2.710   1.248  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.116   2.628   0.761  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.417   3.227  -1.416  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.847   1.337   0.422  1.00  0.00           H  
HETATM   75  H41 UNL     1      -3.533   0.466  -2.435  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.318   2.136  -1.832  1.00  0.00           H  
HETATM   77  H43 UNL     1      -1.072   2.064  -1.702  1.00  0.00           H  
HETATM   78  H44 UNL     1      -1.232   0.673  -2.792  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    4    5
CONECT    5    6   34   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   18   34
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   14   18
CONECT   13   51   52   53
CONECT   14   15   15   33
CONECT   15   16   20
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19
CONECT   19   58   59   60
CONECT   20   21   22   31
CONECT   21   61   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   25   26
CONECT   26   27   29   31
CONECT   27   28   68   69
CONECT   28   70
CONECT   29   30   71   72
CONECT   30   73
CONECT   31   32   74
CONECT   32   33   75   76
CONECT   33   77   78
END

HMDB0035624
     RDKit          3D
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione
 78 82  0  0  0  0  0  0  0  0999 V2000
    7.8813    0.4610   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.0285   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    0.7255   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.3751   -1.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.3070   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392   -0.1093    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -0.6481    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -2.1350    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208   -0.2233    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.2765    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.5026   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.1475   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.2144   -2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.1652   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.5729    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -1.2500    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.6014    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.7804    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -2.1904   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.7134   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.5436   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -1.5007    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.6355    2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.2679    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3255    0.4791    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    0.9726    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119    0.5692   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    0.9965   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.4391    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    3.3031   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    0.6909   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171    1.0897   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    1.0341   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -0.3969   -0.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3629    0.6871   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631    0.9478   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -0.6393   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    0.7360    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    2.1495   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.2798   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.9328    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -0.7114    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.2333    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -2.6362    2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -2.3034    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -2.6293    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.5196    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.8976    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984    2.1333    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.0172   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.8387   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.7825   -2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.7051   -2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.3219    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -1.0201    2.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.9268    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.5019    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -2.3486   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -2.2975   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.9532    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -1.3855   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -2.6061   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -1.4343   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -2.1942    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -2.1599    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.3447    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -0.0958    2.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    0.9771   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.5569   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121    0.5508   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    2.7103    1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160    2.6276    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    3.2273   -1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.3372    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326    0.4659   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.1364   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    2.0641   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    0.6732   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  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  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34  5  1  0
 18  9  1  0
 31 20  1  0
 18 12  1  0
 33 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 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
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(17a,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	Generator
(17Α,23S)-epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	Generator
17a,23S-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	HMDB

Chemical Formula

C₂₉H₄₄O₅

Average Molecular Weight

472.6567

Monoisotopic Molecular Weight

472.318874518

IUPAC Name

6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5'-one

Traditional Name

6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-5'-one

CAS Registry Number

Not Available

SMILES

CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1

InChI Identifier

InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3

InChI Key

DIKWKAQBKMFLHS-UHFFFAOYSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035624)
Cell membrane (HMDB: HMDB0035624)

Cellular substructure

Extracellular (HMDB: HMDB0035624)
Membrane (HMDB: HMDB0035624)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035624)

Source

Endogenous

Endogenous (HMDB: HMDB0035624)

Plant

Plant (HMDB: HMDB0035624)

Animal

Animal (HMDB: HMDB0035624)

Exogenous

Food

Food (HMDB: HMDB0035624)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035624)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035624)

Cellular process

Cell signaling (HMDB: HMDB0035624)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035624)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035624)

Nutrient

Nutrient (HMDB: HMDB0035624)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035624)

Emulsifier (HMDB: HMDB0035624)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 - 158 °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	0.0062 g/L	ALOGPS
logP	4.46	ALOGPS
logP	3.86	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.95 m³·mol⁻¹	ChemAxon
Polarizability	54.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	209.439	31661259
DarkChem	[M-H]-	205.415	31661259
DeepCCS	[M-2H]-	245.672	30932474
DeepCCS	[M+Na]+	220.963	30932474
AllCCS	[M+H]+	212.8	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	214.4	32859911
AllCCS	[M+Na]+	214.9	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	219.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	3036.6	Standard polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	3790.7	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	4134.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TMS,isomer #1	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3774.4	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TMS,isomer #2	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	3860.3	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TMS,isomer #3	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	3835.5	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TMS,isomer #4	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO)C2CC4)O1	3783.3	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TMS,isomer #1	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3742.7	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TMS,isomer #2	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3794.3	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TMS,isomer #3	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3739.9	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TMS,isomer #4	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3700.5	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TMS,isomer #5	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO)C2CC4)O1	3799.5	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TMS,isomer #6	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO)C2CC4)O1	3726.4	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3780.8	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3819.2	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3721.4	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3838.8	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #3	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3683.8	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #3	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3579.5	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #4	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3719.8	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #4	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3635.8	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #5	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3663.8	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TMS,isomer #5	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO)(CO[Si](C)(C)C)C2CC4)O1	3618.8	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,4TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3697.6	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,4TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3643.7	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3645.6	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,4TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C)C(CO[Si](C)(C)C)(CO[Si](C)(C)C)C2CC4)O1	3627.5	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TBDMS,isomer #1	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4029.4	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	4107.2	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1	4068.4	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,1TBDMS,isomer #4	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C2CC4)O1	4025.6	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TBDMS,isomer #1	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4257.8	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4250.6	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4202.2	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TBDMS,isomer #4	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4177.8	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TBDMS,isomer #5	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C2CC4)O1	4242.0	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,2TBDMS,isomer #6	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO)C2CC4)O1	4189.4	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4464.6	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4492.2	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4408.5	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CCC(=O)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4544.9	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #3	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4375.3	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #3	CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4054.1	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #4	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4387.9	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #4	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4083.9	Standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4328.1	Semi standard non polar	33892256
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione,3TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CCC3(C)C4=C(CCC32C)C2(C)CC=C(O[Si](C)(C)C(C)(C)C)C(CO)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4095.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aou-2105900000-f38393e61ebdc8919319	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione GC-MS (2 TMS) - 70eV, Positive	splash10-0pbi-4201294000-8cd899edfc2f5369ee06	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 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 - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 10V, Positive-QTOF	splash10-0ab9-0002900000-83a550e04d002f4e3c15	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 20V, Positive-QTOF	splash10-0a4r-1024900000-8af1197b014a6325b097	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 40V, Positive-QTOF	splash10-000j-0179000000-7c7fe47f25e84eb81ebe	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 10V, Negative-QTOF	splash10-00di-0000900000-eeddd1513063e69d34d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 20V, Negative-QTOF	splash10-00dl-0000900000-3ba0454f3a5e4a60e881	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 40V, Negative-QTOF	splash10-0a4i-3009300000-6a4bbfb10032a2b42682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 10V, Negative-QTOF	splash10-00di-0000900000-6ccc2d29be06d17857fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 20V, Negative-QTOF	splash10-0019-1009300000-37f1a9377ea48ae3e63e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 40V, Negative-QTOF	splash10-0bt9-0000900000-1684dfdbcccfdf9faa80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 10V, Positive-QTOF	splash10-00di-0000900000-99d2330a496f5940e6d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 20V, Positive-QTOF	splash10-0avr-0234900000-2029ea696b77ee2edaeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione 40V, Positive-QTOF	splash10-0udl-9276300000-1bfcccd9fadb6f65fcef	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014330

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

131751817

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione (HMDB0035624)

MOL for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

3D MOL for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

3D SDF for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

3D-SDF for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

PDB for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

3D PDB for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

SMILES for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

INCHI for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

Structure for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

3D Structure for HMDB0035624 ((17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra