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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:13:29 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037956

Secondary Accession Numbers

HMDB37956

Metabolite Identification

Common Name

(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside

Description

(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 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 02241208092D          

 42 47  0  0  0  0            999 V2000
    0.2312   -0.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912   -1.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    1.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832   -0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144    0.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9331   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214   -2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    0.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0037956
     RDKit          3D
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -9.3712    2.0375   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029    1.3446   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1265    2.0058    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682   -0.1292    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -0.7374   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025   -0.8951    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -0.3819   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.1762   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -2.6258   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -0.8162    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -0.8116    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.4536    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    0.4939    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    0.4651    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    1.7040    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.4943   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.1421   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.5363   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    0.1215    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.6803    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.0982    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.6989    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.3171    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.7648   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -1.5354   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -0.8106   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.7636   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.2538   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816    1.2749   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261    1.5962   -3.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -0.5695   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.2120   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741   -0.4736    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2455    0.8189    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3332   -1.3127    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -1.2872    1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711   -0.8027   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.3835   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.2620   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    1.5771   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -1.6711    0.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -1.2633    1.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5339    2.1679    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1706    1.4487   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643    3.0303   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6571    1.5178   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7246    2.6245    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    2.7144    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235    1.2477    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6216   -0.2047    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0356   -0.2418   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1633   -0.5917   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455   -1.8193   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -1.9764    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    0.6652   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477   -1.2640   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1985   -2.7348    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627   -3.0519   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -3.2028   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -1.6314    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -0.0816    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -1.8547    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.3894    2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    0.0141    3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.4946    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8304    2.1093   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8220   -1.2237   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5713    2.5878   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7273   -1.6334   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107    0.0084   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2343   -0.9066    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780    1.1194    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -2.3730    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -2.1336    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.7883   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.0696   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9435    1.6685    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  8 10  1  0
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 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END


  Mrv0541 02241208092D          

 42 47  0  0  0  0            999 V2000
    0.2312   -0.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037956

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(CC33OOC21C=C3)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+

> <INCHI_KEY>
CKJZKFPVVUQBMB-BQYQJAHWSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.7878

> <EXACT_MASS>
590.381868704

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9599899001471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.577103202

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200094961551098

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21057399523153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415693235

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
159.2374

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037956
     RDKit          3D
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
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 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 20 74  1  0
 21 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 26 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  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  O   UNK     0       0.432  -1.803   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.673  -1.421   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.326   0.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.417  -0.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.597  -0.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.785  -0.851   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.785  -2.229   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.597  -2.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.396  -2.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.169  -3.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.191  -2.468   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.113  -0.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.254  -0.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.608  -0.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.295   0.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.437   1.751   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.120  -0.292   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.169   1.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.928   1.845   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.189   1.239   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.189   2.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.319   4.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.945   3.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.429   2.596   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.327   3.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.809   3.256   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.706   4.358   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.558   2.372   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.050   1.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.678   0.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.124  -3.001   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.476  -2.222   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.502  -0.662   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.867   0.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.208  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.208  -2.222   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.867  -2.983   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.880  -4.543   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.558  -3.006   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.555   0.126   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.872   1.655   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.523   2.440   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    9                                                       
CONECT    3    4                                                            
CONECT    4    3    5    9   17                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    2    4    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    1   11   13   17                                             
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   20   26                                                  
CONECT   17    4   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   13   16   19   21                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   16   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   23   28   30                                                  
CONECT   30   29                                                            
CONECT   31    7   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0037956
HETATM    1  C1  UNL     1      -9.371   2.038  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.003   1.345  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.127   2.006   0.910  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.168  -0.129   0.132  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.151  -0.737  -0.850  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.902  -0.895   0.052  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.730  -0.382  -0.296  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.503  -1.176  -0.362  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.889  -2.626  -0.007  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.369  -0.816   0.477  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.595  -0.812   1.967  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.223  -0.454   2.479  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.695   0.494   1.420  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.645   0.465   0.263  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.520   1.704   0.384  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.056   0.494  -1.083  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.686  -0.142  -1.234  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.191   0.536  -0.235  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.297   0.121   1.135  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.671   0.680   2.116  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.890   0.098   2.031  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.014  -0.699   0.762  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.345  -1.317   0.623  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.226  -0.765  -0.449  1.00  0.00           C  
HETATM   25  O1  UNL     1       5.370  -1.535  -0.655  1.00  0.00           O  
HETATM   26  C25 UNL     1       6.553  -0.811  -0.577  1.00  0.00           C  
HETATM   27  O2  UNL     1       7.248  -0.764  -1.745  1.00  0.00           O  
HETATM   28  C26 UNL     1       8.507  -0.254  -1.721  1.00  0.00           C  
HETATM   29  C27 UNL     1       8.382   1.275  -1.799  1.00  0.00           C  
HETATM   30  O3  UNL     1       7.726   1.596  -3.008  1.00  0.00           O  
HETATM   31  C28 UNL     1       9.352  -0.570  -0.540  1.00  0.00           C  
HETATM   32  O4  UNL     1      10.510   0.212  -0.498  1.00  0.00           O  
HETATM   33  C29 UNL     1       8.574  -0.474   0.740  1.00  0.00           C  
HETATM   34  O5  UNL     1       8.245   0.819   1.108  1.00  0.00           O  
HETATM   35  C30 UNL     1       7.333  -1.313   0.596  1.00  0.00           C  
HETATM   36  O6  UNL     1       6.615  -1.287   1.779  1.00  0.00           O  
HETATM   37  C31 UNL     1       3.471  -0.803  -1.757  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.034  -0.384  -1.657  1.00  0.00           C  
HETATM   39  C33 UNL     1       1.653   0.262  -0.357  1.00  0.00           C  
HETATM   40  C34 UNL     1       2.390   1.577  -0.216  1.00  0.00           C  
HETATM   41  O7  UNL     1       1.023  -1.671   0.810  1.00  0.00           O  
HETATM   42  O8  UNL     1      -0.136  -1.263   1.190  1.00  0.00           O  
HETATM   43  H1  UNL     1      -9.534   2.168   1.090  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.171   1.449  -0.483  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.264   3.030  -0.475  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.657   1.518  -1.160  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.725   2.625   1.625  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.400   2.714   0.463  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.623   1.248   1.573  1.00  0.00           H  
HETATM   50  H8  UNL     1      -8.622  -0.205   1.156  1.00  0.00           H  
HETATM   51  H9  UNL     1      -9.036  -0.242  -1.832  1.00  0.00           H  
HETATM   52  H10 UNL     1     -10.163  -0.592  -0.432  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.946  -1.819  -0.894  1.00  0.00           H  
HETATM   54  H12 UNL     1      -6.933  -1.976   0.302  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.701   0.665  -0.548  1.00  0.00           H  
HETATM   56  H14 UNL     1      -4.148  -1.264  -1.419  1.00  0.00           H  
HETATM   57  H15 UNL     1      -5.198  -2.735   1.035  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.563  -3.052  -0.755  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.923  -3.203  -0.101  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.581  -1.631   0.323  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.358  -0.082   2.289  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.859  -1.855   2.285  1.00  0.00           H  
HETATM   63  H21 UNL     1      -1.630  -1.389   2.525  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.298   0.014   3.482  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.689   1.495   1.902  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.830   2.509   0.793  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.830   2.109  -0.594  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.292   1.601   1.141  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.906   1.557  -1.450  1.00  0.00           H  
HETATM   70  H28 UNL     1      -2.685   0.039  -1.875  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.381   0.082  -2.295  1.00  0.00           H  
HETATM   72  H30 UNL     1      -0.822  -1.224  -1.061  1.00  0.00           H  
HETATM   73  H31 UNL     1      -0.044   1.640  -0.308  1.00  0.00           H  
HETATM   74  H32 UNL     1       0.439   1.462   2.820  1.00  0.00           H  
HETATM   75  H33 UNL     1       2.652   0.194   2.765  1.00  0.00           H  
HETATM   76  H34 UNL     1       3.236  -2.426   0.542  1.00  0.00           H  
HETATM   77  H35 UNL     1       3.886  -1.168   1.604  1.00  0.00           H  
HETATM   78  H36 UNL     1       4.568   0.253  -0.273  1.00  0.00           H  
HETATM   79  H37 UNL     1       6.243   0.248  -0.347  1.00  0.00           H  
HETATM   80  H38 UNL     1       9.110  -0.516  -2.625  1.00  0.00           H  
HETATM   81  H39 UNL     1       7.654   1.555  -1.010  1.00  0.00           H  
HETATM   82  H40 UNL     1       9.348   1.772  -1.712  1.00  0.00           H  
HETATM   83  H41 UNL     1       7.571   2.588  -2.981  1.00  0.00           H  
HETATM   84  H42 UNL     1       9.727  -1.633  -0.594  1.00  0.00           H  
HETATM   85  H43 UNL     1      11.011   0.008  -1.334  1.00  0.00           H  
HETATM   86  H44 UNL     1       9.234  -0.907   1.554  1.00  0.00           H  
HETATM   87  H45 UNL     1       8.678   1.119   1.948  1.00  0.00           H  
HETATM   88  H46 UNL     1       7.655  -2.373   0.443  1.00  0.00           H  
HETATM   89  H47 UNL     1       6.106  -2.134   1.860  1.00  0.00           H  
HETATM   90  H48 UNL     1       3.588  -1.788  -2.267  1.00  0.00           H  
HETATM   91  H49 UNL     1       4.006  -0.070  -2.422  1.00  0.00           H  
HETATM   92  H50 UNL     1       1.838   0.349  -2.487  1.00  0.00           H  
HETATM   93  H51 UNL     1       1.430  -1.290  -1.879  1.00  0.00           H  
HETATM   94  H52 UNL     1       1.636   2.418  -0.166  1.00  0.00           H  
HETATM   95  H53 UNL     1       2.994   1.829  -1.112  1.00  0.00           H  
HETATM   96  H54 UNL     1       2.944   1.668   0.743  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5    6   50
CONECT    5   51   52   53
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9   10   56
CONECT    9   57   58   59
CONECT   10   11   14   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   19   65
CONECT   14   15   16
CONECT   15   66   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19   39   73
CONECT   19   20   42
CONECT   20   21   21   74
CONECT   21   22   75
CONECT   22   23   39   41
CONECT   23   24   76   77
CONECT   24   25   37   78
CONECT   25   26
CONECT   26   27   35   79
CONECT   27   28
CONECT   28   29   31   80
CONECT   29   30   81   82
CONECT   30   83
CONECT   31   32   33   84
CONECT   32   85
CONECT   33   34   35   86
CONECT   34   87
CONECT   35   36   88
CONECT   36   89
CONECT   37   38   90   91
CONECT   38   39   92   93
CONECT   39   40
CONECT   40   94   95   96
CONECT   41   42
END

HMDB0037956
     RDKit          3D
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside
 96101  0  0  0  0  0  0  0  0999 V2000
   -9.3712    2.0375   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029    1.3446   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1265    2.0058    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682   -0.1292    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -0.7374   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9025   -0.8951    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301   -0.3819   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -1.1762   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -2.6258   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3688   -0.8162    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -0.8116    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.4536    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946    0.4939    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    0.4651    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    1.7040    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    0.4943   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.1421   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.5363   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    0.1215    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.6803    2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.0982    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.6989    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -1.3171    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258   -0.7648   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704   -1.5354   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531   -0.8106   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.7636   -1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.2538   -1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816    1.2749   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261    1.5962   -3.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522   -0.5695   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5098    0.2120   -0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2435    0.2477   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1097   -0.5157   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    1.5550   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3485    1.7721   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713    2.5878   -2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7273   -1.6334   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0107    0.0084   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2343   -0.9066    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6780    1.1194    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6549   -2.3730    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -2.1336    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -1.7883   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.0696   -2.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    0.3491   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9943    1.8291   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.6685    0.7428 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

Not Available

Chemical Formula

C₃₄H₅₄O₈

Average Molecular Weight

590.7878

Monoisotopic Molecular Weight

590.381868704

IUPAC Name

2-({5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

348144-81-0

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(CC33OOC21C=C3)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+

InChI Key

CKJZKFPVVUQBMB-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0037956)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037956)

Cellular substructure

Membrane (HMDB: HMDB0037956)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037956)

Source

Endogenous

Endogenous (HMDB: HMDB0037956)

Plant

Plant (HMDB: HMDB0037956)

Animal

Animal (HMDB: HMDB0037956)

Exogenous

Food

Food (HMDB: HMDB0037956)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037956)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037956)

Cellular process

Cell signaling (HMDB: HMDB0037956)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037956)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037956)

Nutrient

Nutrient (HMDB: HMDB0037956)

Molecular messenger

Signaling molecule (HMDB: HMDB0037956)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037956)

Emulsifier (HMDB: HMDB0037956)

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	0.0051 g/L	ALOGPS
logP	4.4	ALOGPS
logP	4.58	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.24 m³·mol⁻¹	ChemAxon
Polarizability	67.96 Å³	ChemAxon
Number of Rings	6	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]+	235.475	31661259
DarkChem	[M-H]-	229.707	31661259
DeepCCS	[M-2H]-	267.887	30932474
DeepCCS	[M+Na]+	243.31	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	238.9	32859911
AllCCS	[M+NH4]+	240.8	32859911
AllCCS	[M+Na]+	241.1	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	226.6	32859911
AllCCS	[M+HCOO]-	230.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(CC33OOC21C=C3)OC1OC(CO)C(O)C(O)C1O	3300.0	Standard polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(CC33OOC21C=C3)OC1OC(CO)C(O)C(O)C1O	3876.1	Standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside	CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(CC33OOC21C=C3)OC1OC(CO)C(O)C(O)C1O	4563.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)CCC12C)OO3	4714.6	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)CCC12C)OO3	4701.7	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)CCC12C)OO3	4688.5	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TMS,isomer #4	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)CCC12C)OO3	4681.4	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)CCC12C)OO3	4645.2	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)CCC12C)OO3	4629.7	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)CCC12C)OO3	4628.7	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TMS,isomer #4	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CCC12C)OO3	4614.3	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TMS,isomer #5	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CCC12C)OO3	4612.6	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TMS,isomer #6	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC12C)OO3	4619.7	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,3TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)CCC12C)OO3	4575.1	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,3TMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)CCC12C)OO3	4544.1	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,3TMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC12C)OO3	4557.5	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,3TMS,isomer #4	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC12C)OO3	4564.5	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,4TMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)CCC12C)OO3	4519.1	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)CCC12C)OO3	4917.8	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TBDMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CCC12C)OO3	4905.4	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TBDMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CCC12C)OO3	4889.3	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TBDMS,isomer #4	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CCC12C)OO3	4883.7	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TBDMS,isomer #1	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)CCC12C)OO3	5020.6	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TBDMS,isomer #2	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)CCC12C)OO3	5003.2	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TBDMS,isomer #3	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)CCC12C)OO3	5008.5	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TBDMS,isomer #4	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)CCC12C)OO3	4992.3	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TBDMS,isomer #5	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)CCC12C)OO3	4993.3	Semi standard non polar	33892256
(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,2TBDMS,isomer #6	CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC12C)OO3	4999.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-076s-7512390000-a9b34ed08ba16c2b5223	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-0005-7532109000-9c8b157e60f0e8fdf0b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS ("(24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside GC-MS (TBDMS_2_4) - 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 - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 10V, Positive-QTOF	splash10-01tc-2101970000-d9cb15cc767ebce150b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 20V, Positive-QTOF	splash10-01t9-5225910000-3f567f9c0559e6a079b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 40V, Positive-QTOF	splash10-003r-7295500000-8aa07b232ca32b09de40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 10V, Negative-QTOF	splash10-002r-1200890000-13a64937b64b7a5829c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 20V, Negative-QTOF	splash10-004i-1100910000-7d515b0eea2b67c04573	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 40V, Negative-QTOF	splash10-01t9-5004900000-c25b6de267ec27481f49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 10V, Positive-QTOF	splash10-0006-0001390000-7275aa3e4cb18d54113b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 20V, Positive-QTOF	splash10-0a5i-9042350000-3058d55f8c6a168216c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 40V, Positive-QTOF	splash10-0a59-9100120000-4b863ac66bddb636af42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 10V, Negative-QTOF	splash10-000i-0000090000-82063a457271024beeb1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 20V, Negative-QTOF	splash10-000i-3000290000-2b1322635602245f3aff	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside 40V, Negative-QTOF	splash10-0a4r-9000220000-92b50b5c0e5b4b9b161f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017128

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

56673984

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 (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside (HMDB0037956)

MOL for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

3D MOL for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

3D SDF for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

3D-SDF for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

PDB for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

3D PDB for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

SMILES for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

INCHI for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

Structure for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

3D Structure for HMDB0037956 ((24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra