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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:36:53 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035605

Secondary Accession Numbers

HMDB35605

Metabolite Identification

Common Name

3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid

Description

3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-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 small amount of articles have been published on 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid.

Structure

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

  Mrv0541 02241208142D          

 41 44  0  0  0  0            999 V2000
   -2.1036    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
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 40 41  1  0  0  0  0
M  END

HMDB0035605
     RDKit          3D
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid
 91 94  0  0  0  0  0  0  0  0999 V2000
    8.2706    2.9976    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241208142D          

 41 44  0  0  0  0            999 V2000
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    0.8655   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -2.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035605

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(37)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(40-21(3)35)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

> <INCHI_KEY>
XITBGHDSLKRVMR-VXLYETTFSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.7566

> <EXACT_MASS>
570.355653954

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
64.90414624541395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
4.879118419999999

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.423220633508734

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.534888087593958

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8640845516586521

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
158.78950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035605
     RDKit          3D
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid
 91 94  0  0  0  0  0  0  0  0999 V2000
    8.2706    2.9976    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.5979    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    2.7670    2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    2.0001   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5584   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.2426   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.8606   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.3797   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.0744   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.0641   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.7386   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.4328   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.0275    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.0150    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.6442    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    0.0768    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -0.7454    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    1.4426    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    1.3180    2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    2.3172    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4095    1.7294    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    1.4683   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    1.7729   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4029    0.8940   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    0.6312   -1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9525    0.6170    0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -2.0278    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -2.3467    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -2.4373   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -3.5394   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -3.5052   -3.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -4.5617   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -1.2385    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.6052    2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -1.0473    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -1.9529    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.8031   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.3191   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.0443   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -0.4758   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134   -0.5064    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284    2.0954    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146    3.4289    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    3.6950    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.7958    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    2.0166   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.3421   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.3250   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.2815   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.0367   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.2000   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.7247   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    1.5608   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3116   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.3635   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193    0.7504    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    2.0226    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    1.0905    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -0.6466    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    0.1373   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216   -0.9279    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -0.3169    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319   -1.7797    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    2.0123    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    2.1513    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519    3.3133    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    2.6077   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    1.5053    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    1.0708   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877    2.8217   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    1.5939   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.0424    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.7781    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.0823   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -3.3444    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.6672   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -3.3074   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -4.4567   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.8524    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.6279    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -2.5904    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.7836    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -2.3178   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -2.2417    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.0613    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    0.0889   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -0.3941   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.5288   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -1.5455    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.1082    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.3573    1.7661 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
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 41 90  1  0
 41 91  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.927   2.078   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.540   2.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.309   2.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.154   0.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.230  -0.077   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.539   1.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.461  -4.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.231  -3.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.771  -3.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.695  -2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.235  -3.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.159  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.698  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.770   0.229   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.540  -1.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.616  -2.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.230  -1.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.078  -3.156   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.694   1.462   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.234  -5.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.154  -2.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.387  -1.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.540  -0.077   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.927   0.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.388  -1.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.313   0.077   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.544   0.846   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.544   2.386   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.931   3.002   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.082   4.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.158   3.156   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.234   4.387   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.778  -1.155   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.699  -2.232   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.162  -3.619   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.543   3.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.694   3.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.694   5.312   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.778   1.154   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.931   1.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.931  -0.692   0.000  0.00  0.00           C+0
CONECT    1    2   24   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   14   17                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   16                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12                                                            
CONECT   14    5   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16    8   15   17                                                  
CONECT   17    5   16   18   21                                             
CONECT   18   17                                                            
CONECT   19   14   37                                                       
CONECT   20    9                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23    4   22   24                                                  
CONECT   24    1   23   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   40                                                       
CONECT   30   31                                                            
CONECT   31    1   28   30   32                                             
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   12   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   19   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   29   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0035605
HETATM    1  C1  UNL     1       8.271   2.998   0.960  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.842   2.598   1.030  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.103   2.767   2.032  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.275   2.000  -0.069  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.949   1.558  -0.186  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.159   2.243  -1.240  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.686   1.861  -1.042  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.485   0.380  -1.082  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.653  -0.074  -2.510  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.103   0.064  -0.645  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.041   0.739  -1.042  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.341   0.433  -0.613  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.352  -0.027   0.803  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.828   1.015   1.732  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.662  -0.644   1.216  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.884   0.077   0.695  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.078  -0.745   1.230  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.045   1.443   1.322  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.205   1.318   2.708  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.063   2.317   0.667  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.410   1.729   0.695  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.090   1.468  -0.425  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.488   1.773  -1.745  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.403   0.894  -0.318  1.00  0.00           C  
HETATM   25  O4  UNL     1      -9.080   0.631  -1.360  1.00  0.00           O  
HETATM   26  O5  UNL     1      -8.953   0.617   0.917  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.649  -2.028   0.600  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.194  -2.347   0.278  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.933  -2.437  -1.089  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.428  -3.539  -1.723  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.193  -3.505  -3.207  1.00  0.00           C  
HETATM   32  O7  UNL     1      -0.169  -4.562  -1.045  1.00  0.00           O  
HETATM   33  C26 UNL     1      -0.430  -1.238   0.938  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.248  -1.605   2.406  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.866  -1.047   0.266  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.810  -1.953   0.558  1.00  0.00           C  
HETATM   37  C30 UNL     1       3.147  -1.803  -0.080  1.00  0.00           C  
HETATM   38  C31 UNL     1       3.431  -0.319  -0.137  1.00  0.00           C  
HETATM   39  C32 UNL     1       4.858   0.044  -0.310  1.00  0.00           C  
HETATM   40  C33 UNL     1       5.531  -0.476  -1.521  1.00  0.00           C  
HETATM   41  C34 UNL     1       5.613  -0.506   0.910  1.00  0.00           C  
HETATM   42  H1  UNL     1       8.928   2.095   0.888  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.515   3.429   1.975  1.00  0.00           H  
HETATM   44  H3  UNL     1       8.484   3.695   0.150  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.458   1.796   0.802  1.00  0.00           H  
HETATM   46  H5  UNL     1       4.433   2.017  -2.267  1.00  0.00           H  
HETATM   47  H6  UNL     1       4.194   3.342  -1.033  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.081   2.325  -1.873  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.396   2.281  -0.057  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.172  -1.037  -2.616  1.00  0.00           H  
HETATM   51  H10 UNL     1       1.643  -0.200  -2.950  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.132   0.725  -3.147  1.00  0.00           H  
HETATM   53  H12 UNL     1       0.233   1.561  -1.726  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.830  -0.312  -1.279  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.935   1.364  -0.752  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.219   0.750   2.072  1.00  0.00           H  
HETATM   57  H16 UNL     1      -0.697   2.023   1.278  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.430   1.091   2.665  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.715  -0.647   2.312  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.917   0.137  -0.405  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.822  -0.928   0.448  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.476  -0.317   2.170  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.732  -1.780   1.535  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.066   2.012   1.210  1.00  0.00           H  
HETATM   65  H24 UNL     1      -4.019   2.151   3.187  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.152   3.313   1.189  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.759   2.608  -0.375  1.00  0.00           H  
HETATM   68  H27 UNL     1      -6.874   1.505   1.632  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.619   1.071  -1.898  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.188   2.822  -1.819  1.00  0.00           H  
HETATM   71  H30 UNL     1      -7.250   1.594  -2.534  1.00  0.00           H  
HETATM   72  H31 UNL     1      -8.549   0.042   1.621  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.978  -2.778   1.347  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.208  -2.082  -0.355  1.00  0.00           H  
HETATM   75  H34 UNL     1      -0.902  -3.344   0.715  1.00  0.00           H  
HETATM   76  H35 UNL     1      -0.747  -2.667  -3.672  1.00  0.00           H  
HETATM   77  H36 UNL     1       0.901  -3.307  -3.334  1.00  0.00           H  
HETATM   78  H37 UNL     1      -0.508  -4.457  -3.660  1.00  0.00           H  
HETATM   79  H38 UNL     1      -0.810  -0.852   2.994  1.00  0.00           H  
HETATM   80  H39 UNL     1       0.828  -1.628   2.680  1.00  0.00           H  
HETATM   81  H40 UNL     1      -0.672  -2.590   2.580  1.00  0.00           H  
HETATM   82  H41 UNL     1       1.663  -2.784   1.224  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.203  -2.318  -1.032  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.897  -2.242   0.608  1.00  0.00           H  
HETATM   85  H44 UNL     1       3.136   0.061   0.891  1.00  0.00           H  
HETATM   86  H45 UNL     1       5.338   0.089  -2.450  1.00  0.00           H  
HETATM   87  H46 UNL     1       6.645  -0.394  -1.351  1.00  0.00           H  
HETATM   88  H47 UNL     1       5.324  -1.529  -1.679  1.00  0.00           H  
HETATM   89  H48 UNL     1       5.878  -1.546   0.718  1.00  0.00           H  
HETATM   90  H49 UNL     1       6.531   0.108   1.033  1.00  0.00           H  
HETATM   91  H50 UNL     1       4.925  -0.357   1.766  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   10   38
CONECT    9   50   51   52
CONECT   10   11   11   35
CONECT   11   12   53
CONECT   12   13   54   55
CONECT   13   14   15   33
CONECT   14   56   57   58
CONECT   15   16   27   59
CONECT   16   17   18   60
CONECT   17   61   62   63
CONECT   18   19   20   64
CONECT   19   65
CONECT   20   21   66   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   25   26
CONECT   26   72
CONECT   27   28   73   74
CONECT   28   29   33   75
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   76   77   78
CONECT   33   34   35
CONECT   34   79   80   81
CONECT   35   36   36
CONECT   36   37   82
CONECT   37   38   83   84
CONECT   38   39   85
CONECT   39   40   41
CONECT   40   86   87   88
CONECT   41   89   90   91
END

HMDB0035605
     RDKit          3D
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid
 91 94  0  0  0  0  0  0  0  0999 V2000
    8.2706    2.9976    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    2.5979    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033    2.7670    2.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    2.0001   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.5584   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    2.2426   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.8606   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    0.3797   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -0.0744   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.0641   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.7386   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.4328   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.0275    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.0150    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.6442    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    0.0768    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -0.7454    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    1.4426    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051    1.3180    2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    2.3172    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4095    1.7294    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    1.4683   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    1.7729   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4029    0.8940   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0802    0.6312   -1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9525    0.6170    0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -2.0278    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941   -2.3467    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -2.4373   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -3.5394   -1.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -3.5052   -3.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -4.5617   -1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -1.2385    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.6052    2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -1.0473    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -1.9529    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -1.8031   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.3191   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.0443   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -0.4758   -1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134   -0.5064    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284    2.0954    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146    3.4289    1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    3.6950    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.7958    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    2.0166   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.3421   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    2.3250   -1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.2815   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.0367   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.2000   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.7247   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2193    0.7504    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1519    3.3133    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    2.6077   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    1.5053    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193    1.0708   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1877    2.8217   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2500    1.5939   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494    0.0424    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784   -2.7781    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.0823   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -3.3444    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.6672   -3.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -3.3074   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -4.4567   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.8524    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -1.6279    2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -2.5904    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.7836    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -2.3178   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -2.2417    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.0613    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    0.0889   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450   -0.3941   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242   -1.5288   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -1.5455    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.1082    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255   -0.3573    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a,15a-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-Oate	Generator
3a,15a-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-Oate	Generator
3Α,15α-diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-Oate	Generator
3Α,15α-diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-Oic acid	Generator
3a,15a-Diacetoxy-22R-hydroxylanosta-7,9(11),24-trien-26-Oic acid	HMDB
(2E)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Molecular Weight

570.7566

Monoisotopic Molecular Weight

570.355653954

IUPAC Name

(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid

Traditional Name

(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(37)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(40-21(3)35)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+

InChI Key

XITBGHDSLKRVMR-VXLYETTFSA-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
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid ester
Steroid acid
Hydroxysteroid
Delta-7-steroid
Steroid
Tricarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB35605)

Not Available

Not Available

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	0.0012 g/L	ALOGPS
logP	6.29	ALOGPS
logP	4.88	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.79 m³·mol⁻¹	ChemAxon
Polarizability	64.9 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
DarkChem	[M+H]+	230.495	31661259
DarkChem	[M-H]-	224.943	31661259
DeepCCS	[M-2H]-	259.818	30932474
DeepCCS	[M+Na]+	235.242	30932474
AllCCS	[M+H]+	236.9	32859911
AllCCS	[M+H-H2O]+	235.7	32859911
AllCCS	[M+NH4]+	238.0	32859911
AllCCS	[M+Na]+	238.3	32859911
AllCCS	[M-H]-	233.4	32859911
AllCCS	[M+Na-2H]-	237.0	32859911
AllCCS	[M+HCOO]-	241.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(O)C\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	5658.3	Standard polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(O)C\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	3674.3	Standard non polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid	CC(C(O)C\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O	4170.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3927.4	Semi standard non polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,isomer #2	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3866.7	Semi standard non polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,2TMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	3755.8	Semi standard non polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(C/C=C(\C)C(=O)O)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4178.2	Semi standard non polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)C(O)C/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4114.0	Semi standard non polar	33892256
3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C3=CCC4(C)C(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)CC(OC(C)=O)C4(C)C3=CCC2C1(C)C	4245.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-0000930000-7b909656376e46042afd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-056u-2011092000-97c14bd36a885474c448	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS ("3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF	splash10-0wb9-0000290000-9d1a6abfc1a71621beee	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF	splash10-03fu-0000970000-1c29c4f25dc943c4f320	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF	splash10-0i30-1101920000-24869068cfe19c39a710	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF	splash10-0690-1000090000-8a6d942b9060da6e05c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF	splash10-0a6r-2000390000-24df932c17af8ac4fae0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF	splash10-053r-6000940000-e3062722870d2e77bcaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Positive-QTOF	splash10-0006-0105930000-c4f6e1e36d574d9e25f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Positive-QTOF	splash10-053r-4605970000-2a2f973a173ccec221bc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Positive-QTOF	splash10-0udi-9101300000-a15827a922e721bf873a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 10V, Negative-QTOF	splash10-0aor-1000090000-941bcff6b0c92c247a79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 20V, Negative-QTOF	splash10-0a4i-9000380000-f73455a6664138256cba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid 40V, Negative-QTOF	splash10-0a4i-9500310000-e98a350c45dd3dcafc63	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

FDB014301

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

14140074

PDB ID

Not Available

ChEBI ID

176106

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 ]
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Showing metabocard for 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid (HMDB0035605)

MOL for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

3D MOL for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

3D SDF for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

3D-SDF for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

PDB for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

3D PDB for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

SMILES for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

INCHI for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

Structure for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

3D Structure for HMDB0035605 (3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra