Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:04:09 UTC

Update Date

2022-03-07 02:56:15 UTC

HMDB ID

HMDB0039567

Secondary Accession Numbers

HMDB39567

Metabolite Identification

Common Name

BL V

Description

Cynarasaponin D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Cynarasaponin D 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 05061311142D          

 31 34  0  0  0  0            999 V2000
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    3.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  9  2  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END

HMDB0039567
     RDKit          3D
BL V
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.4039   -2.8812    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.8193   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.4075   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.2509    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.2718    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.0436    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.3600    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.6863    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.9752    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    1.9633    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.2751    2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    1.6378    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.3452    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.0167    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.3348    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.7008   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.3915   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6602   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.8870   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.8873   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.1797   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -0.4140   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.4355   -2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.6894   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    0.3333   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.3859   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.6223   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.9206   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -2.8253    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -4.2039    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.4351    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -3.4119    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -3.5924   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -2.3780    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    1.6885    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    2.2298    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    3.2775    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    1.6272    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    1.0907   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    4.1297    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.9330   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    2.1482   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -1.2246   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -1.7307   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -4.4297    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.9385    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -4.3055   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27  5  1  0
 13  7  1  0
 26 16  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 30 45  1  0
 30 46  1  0
 30 47  1  0
M  END


  Mrv0541 05061311142D          

 31 34  0  0  0  0            999 V2000
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    3.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  9  2  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039567

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3

> <INCHI_KEY>
YJCDGKMVAYETOP-UHFFFAOYSA-N

> <FORMULA>
C22H16O9

> <MOLECULAR_WEIGHT>
424.357

> <EXACT_MASS>
424.07943211

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74231359231067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.798733121

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.089238174398833

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.533533515791883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.638930606769884

> <JCHEM_POLAR_SURFACE_AREA>
146.66000000000003

> <JCHEM_REFRACTIVITY>
106.55139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039567
     RDKit          3D
BL V
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.4039   -2.8812    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.8193   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.4075   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.2509    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.2718    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.0436    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.3600    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.6863    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.9752    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    1.9633    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.2751    2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    1.6378    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.3452    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.0167    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.3348    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.7008   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.3915   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6602   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.8870   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.8873   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.1797   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -0.4140   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.4355   -2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.6894   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    0.3333   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.3859   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.6223   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.9206   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -2.8253    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -4.2039    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.4351    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -3.4119    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -3.5924   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -2.3780    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    1.6885    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    2.2298    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    3.2775    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    1.6272    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    1.0907   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    4.1297    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.9330   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    2.1482   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -1.2246   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -1.7307   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -4.4297    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.9385    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -4.3055   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27  5  1  0
 13  7  1  0
 26 16  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 30 45  1  0
 30 46  1  0
 30 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.255   4.844   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.822   2.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.216   0.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.661  -1.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.251   4.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.792   4.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.679   0.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.692  -0.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.282   5.668   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.268   5.484   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.198  -0.831   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.947   3.059   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.285   3.699   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   14                                                       
CONECT    8   15   16                                                       
CONECT    9    1   23   29                                                  
CONECT   10    2   24   30                                                  
CONECT   11    3    4   17                                                  
CONECT   12    5    6   25                                                  
CONECT   13    7   16   18                                                  
CONECT   14    7   15   26                                                  
CONECT   15    8   14   27                                                  
CONECT   16    8   13   31                                                  
CONECT   17   11   19   21                                                  
CONECT   18   13   20   22                                                  
CONECT   19   17   20   28                                                  
CONECT   20   18   19   31                                                  
CONECT   21   17   22   29                                                  
CONECT   22   18   21   30                                                  
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   12                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29    9   21                                                       
CONECT   30   10   22                                                       
CONECT   31   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0039567
HETATM    1  C1  UNL     1      -3.404  -2.881   0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.518  -1.819  -0.218  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.530  -1.407  -1.387  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.601  -1.251   0.665  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.717  -0.272   0.319  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.055   1.044   0.542  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.327   1.360   1.150  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.437   1.686   2.500  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.685   1.975   3.006  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.835   1.963   2.262  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.052   2.275   2.875  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.741   1.638   0.908  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.480   1.345   0.397  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.126   2.017   0.178  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.457   3.335   0.398  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.080   1.701  -0.380  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.103   2.392  -0.802  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.056   1.660  -1.269  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.315   1.887  -1.824  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.150   0.887  -2.254  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.398   1.180  -2.802  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.704  -0.414  -2.122  1.00  0.00           C  
HETATM   23  O7  UNL     1       5.561  -1.435  -2.560  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.460  -0.689  -1.578  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.652   0.333  -1.160  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.395   0.386  -0.593  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.490  -0.622  -0.241  1.00  0.00           C  
HETATM   28  O8  UNL     1       0.828  -1.921  -0.464  1.00  0.00           O  
HETATM   29  C21 UNL     1       1.254  -2.825   0.468  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.581  -4.204   0.042  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.348  -2.435   1.661  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.836  -3.412   1.157  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.769  -3.592  -0.428  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.263  -2.378   0.867  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.517   1.689   3.055  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.755   2.230   4.072  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.296   3.277   2.853  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.640   1.627   0.327  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.438   1.091  -0.675  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.099   4.130   0.196  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.627   2.933  -1.907  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.714   2.148  -2.894  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.464  -1.225  -2.934  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.147  -1.731  -1.491  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.671  -4.430   0.245  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.910  -4.938   0.548  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.472  -4.306  -1.048  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   27
CONECT    6    7   14
CONECT    7    8    8   13
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   12
CONECT   11   37
CONECT   12   13   13   38
CONECT   13   39
CONECT   14   15   16   16
CONECT   15   40
CONECT   16   17   26
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   41
CONECT   20   21   22   22
CONECT   21   42
CONECT   22   23   24
CONECT   23   43
CONECT   24   25   25   44
CONECT   25   26
CONECT   26   27   27
CONECT   27   28
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   45   46   47
END

HMDB0039567
     RDKit          3D
BL V
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.4039   -2.8812    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.8193   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.4075   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.2509    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.2718    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    1.0436    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.3600    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.6863    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852    1.9752    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    1.9633    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.2751    2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410    1.6378    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    1.3452    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.0167    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.3348    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.7008   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.3915   -0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559    1.6602   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.8870   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.8873   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.1797   -2.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -0.4140   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.4355   -2.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.6894   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    0.3333   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.3859   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -0.6223   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.9206   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -2.8253    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -4.2039    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.4351    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -3.4119    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -3.5924   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -2.3780    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    1.6885    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    2.2298    4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    3.2775    2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    1.6272    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    1.0907   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    4.1297    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.9330   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    2.1482   -2.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -1.2246   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -1.7307   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -4.4297    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.9385    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723   -4.3055   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27  5  1  0
 13  7  1  0
 26 16  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 30 45  1  0
 30 46  1  0
 30 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetic acid	Generator

Chemical Formula

C₂₂H₁₆O₉

Average Molecular Weight

424.357

Monoisotopic Molecular Weight

424.07943211

IUPAC Name

3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

Traditional Name

3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3

InChI Key

YJCDGKMVAYETOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039567)

Cellular substructure

Membrane (HMDB: HMDB0039567)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039567)

Source

Exogenous

Food

Food (HMDB: HMDB0039567)

Plant (HMDB: HMDB0039567)

Not Available

Nutrient (HMDB: HMDB0039567)

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	0.18 g/L	ALOGPS
logP	3.72	ALOGPS
logP	2.8	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.55 m³·mol⁻¹	ChemAxon
Polarizability	41.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.267	31661259
DarkChem	[M-H]-	191.777	31661259
DeepCCS	[M+H]+	192.875	30932474
DeepCCS	[M-H]-	190.479	30932474
DeepCCS	[M-2H]-	223.363	30932474
DeepCCS	[M+Na]+	198.787	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	195.7	32859911
AllCCS	[M+NH4]+	200.9	32859911
AllCCS	[M+Na]+	201.6	32859911
AllCCS	[M-H]-	197.3	32859911
AllCCS	[M+Na-2H]-	196.9	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BL V	CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1	5426.3	Standard polar	33892256
BL V	CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1	3461.1	Standard non polar	33892256
BL V	CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1	3831.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BL V,1TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3626.5	Semi standard non polar	33892256
BL V,1TMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3619.9	Semi standard non polar	33892256
BL V,1TMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O)=C2OC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3626.2	Semi standard non polar	33892256
BL V,1TMS,isomer #4	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3623.7	Semi standard non polar	33892256
BL V,2TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3573.5	Semi standard non polar	33892256
BL V,2TMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3611.7	Semi standard non polar	33892256
BL V,2TMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3609.7	Semi standard non polar	33892256
BL V,2TMS,isomer #4	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3588.1	Semi standard non polar	33892256
BL V,2TMS,isomer #5	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3572.1	Semi standard non polar	33892256
BL V,2TMS,isomer #6	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C2OC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3601.0	Semi standard non polar	33892256
BL V,3TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O[Si](C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3692.5	Semi standard non polar	33892256
BL V,3TMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3695.9	Semi standard non polar	33892256
BL V,3TMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3582.4	Semi standard non polar	33892256
BL V,3TMS,isomer #4	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3590.1	Semi standard non polar	33892256
BL V,4TMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C2OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C2=C1OC(C)=O	3679.8	Semi standard non polar	33892256
BL V,1TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3914.6	Semi standard non polar	33892256
BL V,1TBDMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1OC(C)=O	3868.7	Semi standard non polar	33892256
BL V,1TBDMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O)=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	3872.9	Semi standard non polar	33892256
BL V,1TBDMS,isomer #4	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3854.7	Semi standard non polar	33892256
BL V,2TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O)=C(O)C=C3C2=C1OC(C)=O	3981.8	Semi standard non polar	33892256
BL V,2TBDMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1OC(C)=O	4032.6	Semi standard non polar	33892256
BL V,2TBDMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4033.2	Semi standard non polar	33892256
BL V,2TBDMS,isomer #4	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1OC(C)=O	4050.8	Semi standard non polar	33892256
BL V,2TBDMS,isomer #5	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	3993.9	Semi standard non polar	33892256
BL V,2TBDMS,isomer #6	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4051.9	Semi standard non polar	33892256
BL V,3TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C2=C1OC(C)=O	4269.6	Semi standard non polar	33892256
BL V,3TBDMS,isomer #2	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4253.4	Semi standard non polar	33892256
BL V,3TBDMS,isomer #3	CC(=O)OC1=C(C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4103.2	Semi standard non polar	33892256
BL V,3TBDMS,isomer #4	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4185.6	Semi standard non polar	33892256
BL V,4TBDMS,isomer #1	CC(=O)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3C2=C1OC(C)=O	4371.1	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 - BL V GC-MS (Non-derivatized) - 70eV, Positive	splash10-0016-2009000000-aa8634154ef3bcaae73d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BL V GC-MS (3 TMS) - 70eV, Positive	splash10-001l-2000091000-5b413688410909c3a445	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BL V GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 10V, Positive-QTOF	splash10-00pi-0009400000-088d7ab4bcae8ed7ca06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 20V, Positive-QTOF	splash10-0159-0009100000-6e6eedc9073817ba58fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 40V, Positive-QTOF	splash10-00di-1009000000-04984ec0fd273cec1433	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 10V, Negative-QTOF	splash10-0089-3009700000-d9a57313d259d028e2fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 20V, Negative-QTOF	splash10-05ai-3009100000-653013b2ae37197c7329	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 40V, Negative-QTOF	splash10-0a4u-9116000000-77ac2bdc9c10ff4729d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 10V, Negative-QTOF	splash10-00di-0000900000-c13e901ac926ded7a1ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 20V, Negative-QTOF	splash10-00e9-0009400000-fe8f5abbd254d686ecf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 40V, Negative-QTOF	splash10-0079-0009000000-0d145e1976a5308ddca1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 10V, Positive-QTOF	splash10-001c-0009000000-ecac982f759f335044eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 20V, Positive-QTOF	splash10-007o-0009000000-d23578ea4931619e619e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - BL V 40V, Positive-QTOF	splash10-0609-0119000000-f1e3e12fc20ff6af3f88	2021-09-23	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

FDB019184

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

131752677

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for BL V (HMDB0039567)

MOL for HMDB0039567 (BL V)

3D MOL for HMDB0039567 (BL V)

3D SDF for HMDB0039567 (BL V)

3D-SDF for HMDB0039567 (BL V)

PDB for HMDB0039567 (BL V)

3D PDB for HMDB0039567 (BL V)

SMILES for HMDB0039567 (BL V)

INCHI for HMDB0039567 (BL V)

Structure for HMDB0039567 (BL V)

3D Structure for HMDB0039567 (BL V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra