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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:50:30 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037589

Secondary Accession Numbers

HMDB37589

Metabolite Identification

Common Name

19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside

Description

19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review a small amount of articles have been published on 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061309522D          

 48 52  0  0  0  0            999 V2000
    4.6526    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    3.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    6.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    5.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    4.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    3.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    1.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321    4.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    3.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    1.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    0.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    3.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    4.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    5.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    5.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    0.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    2.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    3.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    0.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    0.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    5.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    3.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    2.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28  1  1  0  0  0  0
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 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29  7  1  0  0  0  0
 29 24  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 13  1  0  0  0  0
 31 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 11  1  0  0  0  0
 34 13  1  0  0  0  0
 35 18  2  0  0  0  0
 36 19  1  0  0  0  0
 37 20  2  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42 26  2  0  0  0  0
 43 26  1  0  0  0  0
 44 28  1  0  0  0  0
 45  8  1  0  0  0  0
 45 12  1  0  0  0  0
 46 15  1  0  0  0  0
 46 27  1  0  0  0  0
 47 24  1  0  0  0  0
 47 27  1  0  0  0  0
 48 25  1  0  0  0  0
 48 32  1  0  0  0  0
M  END

HMDB0037589
     RDKit          3D
19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside
 94 98  0  0  0  0  0  0  0  0999 V2000
   -6.0028    0.9366   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -0.2461   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -0.8315   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -1.2083    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.2865    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.7226    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.8087   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -2.4127   -0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0440    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -1.2572    2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.3609    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    1.3342    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6625   -0.6067   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.2680   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    1.3540   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.1379   -1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4264   -1.8664    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6041   -3.1456    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 94  1  0
M  END


  Mrv0541 05061309522D          

 48 52  0  0  0  0            999 V2000
    4.6526    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    2.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0407    2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8236    3.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037589

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)

> <INCHI_KEY>
MCCMYXSRCBDORE-UHFFFAOYSA-N

> <FORMULA>
C32H46O16

> <MOLECULAR_WEIGHT>
686.698

> <EXACT_MASS>
686.278585424

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
66.95386502569777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-1.8042903263333359

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.375754478133518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6894089204618368

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083688337913

> <JCHEM_POLAR_SURFACE_AREA>
277.4099999999999

> <JCHEM_REFRACTIVITY>
157.62700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037589
     RDKit          3D
19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside
 94 98  0  0  0  0  0  0  0  0999 V2000
   -6.0028    0.9366   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -0.2461   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -0.8315   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -1.2083    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.2865    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.7226    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.8087   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -2.4127   -0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0440    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -1.2572    2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.3609    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    1.3342    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    0.8104    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.4966    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.2890    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.8353    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.9523   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.0332   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.6067   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.2680   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    1.3540   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.1379   -1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.8689   -3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.1773   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.8429   -3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    2.0131   -4.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.7024   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    0.0314   -2.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.8664    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7629    2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -2.9860    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -3.7759    1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -3.1456    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -1.5190    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -2.6715    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -2.8713    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.8264    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -4.1354    1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -4.5198    3.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.7587    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.1911   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    2.1812   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.0252    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    3.1170    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    2.0302    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    3.4519    2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    4.3139    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424    3.7364    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475    0.5187   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.4205    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    1.6241   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.7995   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -0.3035   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -1.8833   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9956   -0.2975    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -2.4384    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -2.1268   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.3414    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -1.6957    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.9403    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.2094   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9186    0.6854   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    1.5988    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.4960    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.1620    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -1.1681    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.1214    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    0.7824   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -0.3264   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    2.0951   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    0.9890   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    2.1843   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.3162   -4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    2.3205   -4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -0.0010   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.0045   -5.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.7324   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.8694   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -0.8688    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -3.3112    3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -3.5865    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -2.8672    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -5.5254    3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    0.3916   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7005   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    2.7058   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    2.4155    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    3.9767    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    1.8221    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    1.4183    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    4.3289    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 14 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 11 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 40  5  1  0
 34  9  1  0
 27 18  1  0
 33 29  2  0
 36 34  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 18 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 30 82  1  0
 31 83  1  0
 33 84  1  0
 36 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 48 94  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       8.685   3.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.509   5.142   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.669   5.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.070   3.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.236   7.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.470  10.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.732   7.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.526  11.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.639   2.827   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.969   7.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.060   2.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.835   9.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.735   5.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.338   9.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001   3.364   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.704   5.762   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.676   3.966   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.135   3.156   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.271   6.972   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.032   9.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.528   3.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.469   4.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.884   5.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.247   7.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.834   3.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.301   1.980   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.358   6.008   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.180   3.637   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.695   6.419   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   4.623   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.208   5.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.162   4.952   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.645   0.721   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.319   7.063   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.098   2.017   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.635   7.687   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.396  10.049   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.005  10.378   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.112   1.734   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.995   4.172   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.825   7.021   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.264   0.841   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.631   1.203   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.852   2.133   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.951  10.962   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.416   4.789   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.773   7.432   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.305   4.484   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5    7   16                                                       
CONECT    6    8   14                                                       
CONECT    7    5   29                                                       
CONECT    8    6   45                                                       
CONECT    9   17   18                                                       
CONECT   10   19   20                                                       
CONECT   11   15   33                                                       
CONECT   12   14   45                                                       
CONECT   13   31   34                                                       
CONECT   14    6   12   24                                                  
CONECT   15   11   21   46                                                  
CONECT   16    5   30   31                                                  
CONECT   17    9   28   31                                                  
CONECT   18    9   30   35                                                  
CONECT   19   10   31   36                                                  
CONECT   20   10   37   38                                                  
CONECT   21   15   22   39                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   27   41                                                  
CONECT   24   14   29   47                                                  
CONECT   25   26   32   48                                                  
CONECT   26   25   42   43                                                  
CONECT   27   23   46   47                                                  
CONECT   28    1    2   17   44                                             
CONECT   29    3    7   24   32                                             
CONECT   30    4   16   18   32                                             
CONECT   31   13   16   17   19                                             
CONECT   32   25   29   30   48                                             
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   20                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   28                                                            
CONECT   45    8   12                                                       
CONECT   46   15   27                                                       
CONECT   47   24   27                                                       
CONECT   48   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0037589
HETATM    1  C1  UNL     1      -6.003   0.937  -0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.107  -0.246  -0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.202  -0.831  -1.729  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.864  -1.208   0.441  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.820  -0.286   0.319  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.318  -1.723   0.043  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.888  -1.809  -0.023  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.264  -2.413  -0.828  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.168  -1.044   1.036  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.777  -1.257   2.362  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.378   0.361   0.465  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.464   1.334   1.120  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.954   0.810   0.770  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.295  -0.497   1.348  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.514  -0.289   2.837  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.633  -0.835   0.774  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.716  -0.952  -0.604  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.473   0.033  -1.222  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.662  -0.607  -1.640  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.627   0.268  -2.049  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.984   1.354  -1.064  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.012   2.138  -1.648  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.197   0.869  -3.356  1.00  0.00           C  
HETATM   24  O6  UNL     1       5.711   2.177  -3.438  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.730   0.843  -3.591  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.388   2.013  -4.279  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.861   0.702  -2.390  1.00  0.00           C  
HETATM   28  O8  UNL     1       1.693   0.031  -2.837  1.00  0.00           O  
HETATM   29  C21 UNL     1       3.426  -1.866   1.467  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.155  -1.763   2.625  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.747  -2.986   2.833  1.00  0.00           C  
HETATM   32  O9  UNL     1       4.387  -3.776   1.846  1.00  0.00           O  
HETATM   33  C24 UNL     1       3.604  -3.146   1.017  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.219  -1.519   1.071  1.00  0.00           C  
HETATM   35  O10 UNL     1       0.641  -2.672   0.414  1.00  0.00           O  
HETATM   36  C26 UNL     1       0.422  -2.871   1.749  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.592  -3.826   2.115  1.00  0.00           C  
HETATM   38  O11 UNL     1      -1.571  -4.135   1.443  1.00  0.00           O  
HETATM   39  O12 UNL     1      -0.529  -4.520   3.352  1.00  0.00           O  
HETATM   40  C28 UNL     1      -2.767   0.759   0.153  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.718   1.191  -1.347  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.694   2.181  -1.369  1.00  0.00           O  
HETATM   43  C30 UNL     1      -3.282   2.025   0.767  1.00  0.00           C  
HETATM   44  O14 UNL     1      -2.402   3.117   0.684  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.775   2.030   2.152  1.00  0.00           C  
HETATM   46  C32 UNL     1      -4.219   3.452   2.421  1.00  0.00           C  
HETATM   47  O15 UNL     1      -3.443   4.314   2.874  1.00  0.00           O  
HETATM   48  O16 UNL     1      -5.542   3.736   2.132  1.00  0.00           O  
HETATM   49  H1  UNL     1      -7.047   0.519  -0.582  1.00  0.00           H  
HETATM   50  H2  UNL     1      -6.202   1.421   0.623  1.00  0.00           H  
HETATM   51  H3  UNL     1      -5.905   1.624  -1.209  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.301  -0.799  -2.325  1.00  0.00           H  
HETATM   53  H5  UNL     1      -5.995  -0.304  -2.344  1.00  0.00           H  
HETATM   54  H6  UNL     1      -5.567  -1.883  -1.756  1.00  0.00           H  
HETATM   55  H7  UNL     1      -5.701  -1.024   1.399  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.996  -0.298   1.433  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.719  -2.438   0.789  1.00  0.00           H  
HETATM   58  H10 UNL     1      -3.753  -2.127  -0.917  1.00  0.00           H  
HETATM   59  H11 UNL     1      -2.109  -0.341   2.888  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.046  -1.696   3.100  1.00  0.00           H  
HETATM   61  H13 UNL     1      -2.632  -1.940   2.390  1.00  0.00           H  
HETATM   62  H14 UNL     1      -0.834   0.209  -0.542  1.00  0.00           H  
HETATM   63  H15 UNL     1      -0.372   2.292   0.545  1.00  0.00           H  
HETATM   64  H16 UNL     1      -0.574   1.463   2.190  1.00  0.00           H  
HETATM   65  H17 UNL     1       0.919   0.685  -0.342  1.00  0.00           H  
HETATM   66  H18 UNL     1       1.716   1.599   0.957  1.00  0.00           H  
HETATM   67  H19 UNL     1       2.316   0.496   2.907  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.635   0.162   3.327  1.00  0.00           H  
HETATM   69  H21 UNL     1       1.886  -1.168   3.369  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.251   0.121   0.978  1.00  0.00           H  
HETATM   71  H23 UNL     1       3.762   0.782  -0.450  1.00  0.00           H  
HETATM   72  H24 UNL     1       6.569  -0.326  -2.216  1.00  0.00           H  
HETATM   73  H25 UNL     1       5.164   2.095  -0.904  1.00  0.00           H  
HETATM   74  H26 UNL     1       6.358   0.989  -0.111  1.00  0.00           H  
HETATM   75  H27 UNL     1       7.789   2.184  -1.043  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.704   0.316  -4.198  1.00  0.00           H  
HETATM   77  H29 UNL     1       6.305   2.320  -4.193  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.498  -0.001  -4.305  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.956   2.004  -5.104  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.466   1.732  -2.129  1.00  0.00           H  
HETATM   81  H33 UNL     1       1.682  -0.869  -2.407  1.00  0.00           H  
HETATM   82  H34 UNL     1       4.255  -0.869   3.273  1.00  0.00           H  
HETATM   83  H35 UNL     1       5.388  -3.311   3.618  1.00  0.00           H  
HETATM   84  H36 UNL     1       3.181  -3.587   0.131  1.00  0.00           H  
HETATM   85  H37 UNL     1       1.272  -2.867   2.505  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.442  -5.525   3.378  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.301   0.392  -1.966  1.00  0.00           H  
HETATM   88  H40 UNL     1      -3.602   1.701  -1.667  1.00  0.00           H  
HETATM   89  H41 UNL     1      -1.825   2.706  -2.187  1.00  0.00           H  
HETATM   90  H42 UNL     1      -4.121   2.415   0.129  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.845   3.977   0.645  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.001   1.822   2.924  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.637   1.418   2.413  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.809   4.329   1.339  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4    5
CONECT    3   52   53   54
CONECT    4   55
CONECT    5    6   40   56
CONECT    6    7   57   58
CONECT    7    8    8    9
CONECT    9   10   11   34
CONECT   10   59   60   61
CONECT   11   12   40   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   16   34
CONECT   15   67   68   69
CONECT   16   17   29   70
CONECT   17   18
CONECT   18   19   27   71
CONECT   19   20
CONECT   20   21   23   72
CONECT   21   22   73   74
CONECT   22   75
CONECT   23   24   25   76
CONECT   24   77
CONECT   25   26   27   78
CONECT   26   79
CONECT   27   28   80
CONECT   28   81
CONECT   29   30   33   33
CONECT   30   31   31   82
CONECT   31   32   83
CONECT   32   33
CONECT   33   84
CONECT   34   35   36
CONECT   35   36
CONECT   36   37   85
CONECT   37   38   38   39
CONECT   39   86
CONECT   40   41   43
CONECT   41   42   87   88
CONECT   42   89
CONECT   43   44   45   90
CONECT   44   91
CONECT   45   46   92   93
CONECT   46   47   47   48
CONECT   48   94
END

HMDB0037589
     RDKit          3D
19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside
 94 98  0  0  0  0  0  0  0  0999 V2000
   -6.0028    0.9366   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1068   -0.2461   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016   -0.8315   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -1.2083    0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205   -0.2865    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -1.7226    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -1.8087   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -2.4127   -0.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0440    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -1.2572    2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.3609    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    1.3342    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    0.8104    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.4966    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.2890    2.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -0.8353    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.9523   -0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.0332   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.6067   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    0.2680   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    1.3540   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.1379   -1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.8689   -3.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.1773   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.8429   -3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    2.0131   -4.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    0.7024   -2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    0.0314   -2.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -1.8664    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554   -1.7629    2.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -2.9860    2.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -3.7759    1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -3.1456    1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -1.5190    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -2.6715    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -2.8713    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -3.8264    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -4.1354    1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -4.5198    3.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667    0.7587    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.1911   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    2.1812   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.0252    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022    3.1170    0.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    2.0302    2.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    3.4519    2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    4.3139    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424    3.7364    2.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0475    0.5187   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    1.4205    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    1.6241   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.7995   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -0.3035   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -1.8833   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007   -1.0239    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956   -0.2975    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -2.4384    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -2.1268   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -0.3414    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -1.6957    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.9403    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.2094   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    2.2919    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.4628    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.6854   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    1.5988    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160    0.4960    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    0.1620    3.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859   -1.1681    3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.1214    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    0.7824   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693   -0.3264   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    2.0951   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578    0.9890   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886    2.1843   -1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.3162   -4.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    2.3205   -4.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -0.0010   -4.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    2.0045   -5.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    1.7324   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.8694   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552   -0.8688    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -3.3112    3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -3.5865    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -2.8672    2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -5.5254    3.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    0.3916   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    1.7005   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    2.7058   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    2.4155    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    3.9767    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    1.8221    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371    1.4183    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092    4.3289    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
19-Hydroxydeacetylnomilinate 17-b-D-glucopyranoside	Generator
19-Hydroxydeacetylnomilinate 17-beta-D-glucopyranoside	Generator
19-Hydroxydeacetylnomilinate 17-β-D-glucopyranoside	Generator
19-Hydroxydeacetylnomilinic acid 17-b-D-glucopyranoside	Generator
19-Hydroxydeacetylnomilinic acid 17-β-D-glucopyranoside	Generator
5-(2-Carboxy-1-hydroxyethyl)-2-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylate	Generator

Chemical Formula

C₃₂H₄₆O₁₆

Average Molecular Weight

686.698

Monoisotopic Molecular Weight

686.278585424

IUPAC Name

5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

Traditional Name

5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O

InChI Identifier

InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43)

InChI Key

MCCMYXSRCBDORE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Terpene glycoside
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Carbocyclic fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Oxane
Monosaccharide
Heteroaromatic compound
Tertiary alcohol
Furan
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Acetal
Polyol
Organic oxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037589)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037589)

Source

Endogenous

Endogenous (HMDB: HMDB0037589)

Plant

Plant (HMDB: HMDB0037589)

Animal

Animal (HMDB: HMDB0037589)

Exogenous

Food

Food (HMDB: HMDB0037589)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037589)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037589)

Cellular process

Cell signaling (HMDB: HMDB0037589)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037589)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037589)

Nutrient

Nutrient (HMDB: HMDB0037589)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037589)

Emulsifier (HMDB: HMDB0037589)

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	7.87 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	277.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.63 m³·mol⁻¹	ChemAxon
Polarizability	66.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	250.681	31661259
DarkChem	[M-H]-	237.228	31661259
DeepCCS	[M-2H]-	283.76	30932474
DeepCCS	[M+Na]+	258.086	30932474
AllCCS	[M+H]+	243.9	32859911
AllCCS	[M+H-H2O]+	243.3	32859911
AllCCS	[M+NH4]+	244.5	32859911
AllCCS	[M+Na]+	244.6	32859911
AllCCS	[M-H]-	248.9	32859911
AllCCS	[M+Na-2H]-	252.4	32859911
AllCCS	[M+HCOO]-	256.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside	CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O	4062.5	Standard polar	33892256
19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside	CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O	4390.5	Standard non polar	33892256
19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside	CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O	5183.1	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 - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ai-8710329000-9f4c93451dce644b3923	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	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 - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-1009-0000149000-a5765116e56ca06a0a4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0a4i-0100394000-25b7f760ef02fe2108d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0a4i-6610392000-aaa8b591182389ce6dc8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0609-1000049000-da9316fe3a7fc9769645	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0avi-3100489000-ea8342565d0e24a92b40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-004i-4000930000-94e3532d7815431e3a8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-00n0-0000169000-0076e86df0530aa5ddfe	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-014r-1000029000-efd117ae33541e2323e7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-07pj-9400032000-2d2b2f9949e616846eb1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-006w-0000049000-3c43d1c508f14354b701	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-05xr-3000093000-05f639188db3866d6a37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-05i0-9000640000-32321453e0f89291424c	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016693

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

131752209

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 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside (HMDB0037589)

MOL for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

3D MOL for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

3D SDF for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

3D-SDF for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

PDB for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

3D PDB for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

SMILES for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

INCHI for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

Structure for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

3D Structure for HMDB0037589 (19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra