Hmdb loader

Showing metabocard for 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] (HMDB0040840)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:25:53 UTC
Update Date2022-03-07 02:56:45 UTC
HMDB IDHMDB0040840
Secondary Accession Numbers
  • HMDB40840
Metabolite Identification
Common Name15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
Description15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a significant number of articles have been published on 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside].
Structure
Data?1563863593
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])


  Mrv0541 02011302592D          

 59 65  0  0  0  0            999 V2000
    2.4383    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    7.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4383    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8673    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5817    9.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    9.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 57  1  0  0  0  0
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 19 59  1  1  0  0  0
M  END
Download

3D MOL for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

HMDB0040840
     RDKit          3D
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
123129  0  0  0  0  0  0  0  0999 V2000
  -10.4359    1.0899   -2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1286    0.5103   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689    0.2746   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8354    2.5276    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    3.6717    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    4.5945   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    4.7843    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    3.9495   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    2.9753   -2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    3.0724    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    2.4364    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.2185    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.3939    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4382    0.9171    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7187   -0.1624    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -3.0814    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -1.9932    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9366    1.5082    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6118    0.7441   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1885   -2.4072   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993   -3.2630    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7648   -4.3235   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57123  1  0
M  END
Download

3D SDF for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])


  Mrv0541 02011302592D          

 59 65  0  0  0  0            999 V2000
    2.4383    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    7.4632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4383    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8673    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    7.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    8.2882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5817    9.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    9.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    8.7007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2962    9.5257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0107    8.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7251    8.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   10.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1822   10.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7251    9.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382   10.0777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8550    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    6.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962    7.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    9.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452    9.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972   10.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562   10.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7591    9.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   11.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    6.6382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1340    5.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4195    5.4006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2949    5.8131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2949    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0094    7.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    4.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    5.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    7.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    8.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7064    7.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7064    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9919    6.6382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2774    7.0507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5630    6.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    5.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4209    8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919    9.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    8.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   10.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    9.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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 19 14  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
  3 41  1  1  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  6 24  1  1  0  0  0
 10 25  1  1  0  0  0
 13 26  1  6  0  0  0
 15 34  2  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 18 33  2  0  0  0  0
 35 36  1  0  0  0  0
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 27 57  1  0  0  0  0
 14 58  1  1  0  0  0
 19 59  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0040840

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1

> <INCHI_KEY>
XSSCNYMOFYTAGP-PEFDFOJDSA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.9644

> <EXACT_MASS>
810.440171442

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.79204732943158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.2221676016666674

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.439378160492808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91530428521052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1351458061138135

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999994

> <JCHEM_REFRACTIVITY>
199.98080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

HMDB0040840
     RDKit          3D
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside]
123129  0  0  0  0  0  0  0  0999 V2000
  -10.4359    1.0899   -2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1286    0.5103   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2689    0.2746   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    0.2156   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7872    0.4720   -1.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373   -0.7681   -2.2854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0242   -0.3619   -3.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -0.9640   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -0.7746   -3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.8236   -1.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8694   -1.7891   -0.7190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5256   -1.8174   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -2.2359   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.1107    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.9870    1.6057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3901   -2.1009    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329   -1.3348    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.7355    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.7746    1.2024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0275    1.5024    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    1.9396   -0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6685    1.3749   -0.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234    1.9582    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7056    1.0406    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559    0.1412    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6276    0.0554   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -1.3220   -2.1745 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0109   -1.8775   -3.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1234   -1.8579   -2.0272 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8822   -0.9732    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7476    1.6133   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1024    0.4463    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.6805   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9456   -2.1072   -3.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8354    2.5276    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2787    4.5945   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318    4.7843    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    3.9495   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    2.9753   -2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1086    2.4364    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    3.2185    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719    2.3939    3.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    2.3772    3.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    0.9171    4.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986    0.1111    3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0       4.551  16.241   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.218  15.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.218  13.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.551  13.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.885  13.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.885  15.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.219  16.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.219  13.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.553  13.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.553  15.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.553  18.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.219  17.781   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.886  16.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.886  17.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.220  15.471   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.554  16.241   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.072  20.219   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.540  20.058   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.220  18.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.554  17.781   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.698  18.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.463  12.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.641  12.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.885  17.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.553  17.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.886  14.701   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.960  17.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.204  18.492   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.235  19.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.741  19.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.772  20.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.217  17.851   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.510  21.202   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.220  13.931   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.783  13.161   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.117  12.391   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.117  10.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.783  10.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.550  10.851   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.550  12.391   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.884  13.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.884  10.081   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.783   8.541   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.451  10.081   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.451  13.161   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.118  14.701   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.452  15.471   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.785  14.701   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.785  13.161   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.452  12.391   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.118  13.161   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.784  12.391   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.452  10.851   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.119  12.391   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.119  15.471   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.452  17.011   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.268  15.646   0.000  0.00  0.00           O+0
HETATM   58  H   UNK     0       9.886  19.321   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.220  17.011   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   22   23                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   24                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   25                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   15   26                                             
CONECT   14   11   19   13   58                                             
CONECT   15   13   16   34                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19   33                                                  
CONECT   19   14   18   20   59                                             
CONECT   20   16   21   19   27                                             
CONECT   21   20   17   28                                                  
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   20   57                                                       
CONECT   28   21   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   18                                                            
CONECT   34   15                                                            
CONECT   35   36   40                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41    3   40                                                       
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36   52                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   45   51                                                       
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   27                                                            
CONECT   58   14                                                            
CONECT   59   19                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END
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3D PDB for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

COMPND    HMDB0040840
HETATM    1  C1  UNL     1     -10.436   1.090  -2.597  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.129   0.510  -1.265  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.269   0.275  -0.330  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.884   0.216  -0.905  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.787   0.472  -1.848  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.037  -0.768  -2.285  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.024  -0.362  -3.193  1.00  0.00           O  
HETATM    8  C7  UNL     1      -4.813  -0.964  -2.889  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.763  -0.775  -3.547  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.986  -1.824  -1.707  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.869  -1.789  -0.719  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.526  -1.817  -1.406  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.524  -2.236  -0.298  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.544  -1.111   0.665  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.375  -0.987   1.606  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.390  -2.101   2.676  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.833  -1.335   0.766  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.110  -0.735   1.336  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.876   0.775   1.202  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.028   1.502   1.119  1.00  0.00           O  
HETATM   21  C18 UNL     1       3.416   1.940  -0.103  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.668   1.375  -0.382  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.723   1.958   0.246  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.706   1.041   0.900  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.356   0.141   0.137  1.00  0.00           O  
HETATM   26  C21 UNL     1       8.138   0.555  -0.893  1.00  0.00           C  
HETATM   27  O6  UNL     1       7.628   0.055  -2.079  1.00  0.00           O  
HETATM   28  C22 UNL     1       7.707  -1.322  -2.175  1.00  0.00           C  
HETATM   29  C23 UNL     1       7.011  -1.877  -3.377  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.123  -1.858  -2.027  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.169  -3.232  -2.120  1.00  0.00           O  
HETATM   32  C25 UNL     1       9.641  -1.361  -0.678  1.00  0.00           C  
HETATM   33  O8  UNL     1      10.979  -1.747  -0.597  1.00  0.00           O  
HETATM   34  C26 UNL     1       9.595   0.150  -0.744  1.00  0.00           C  
HETATM   35  O9  UNL     1      10.334   0.517  -1.874  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.323   2.973   1.319  1.00  0.00           C  
HETATM   37  O10 UNL     1       6.546   3.513   1.789  1.00  0.00           O  
HETATM   38  C28 UNL     1       4.524   4.046   0.619  1.00  0.00           C  
HETATM   39  O11 UNL     1       3.987   4.938   1.540  1.00  0.00           O  
HETATM   40  C29 UNL     1       3.537   3.427  -0.303  1.00  0.00           C  
HETATM   41  O12 UNL     1       3.918   3.604  -1.668  1.00  0.00           O  
HETATM   42  C30 UNL     1       0.801   1.245   2.089  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.308   2.559   1.428  1.00  0.00           C  
HETATM   44  C32 UNL     1       1.287   1.738   3.443  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.353   0.329   2.271  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.649   1.102   2.045  1.00  0.00           C  
HETATM   47  C35 UNL     1      -2.808   0.167   2.303  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.886  -0.960   1.340  1.00  0.00           C  
HETATM   49  C37 UNL     1      -3.334  -2.186   2.083  1.00  0.00           C  
HETATM   50  C38 UNL     1      -3.906  -0.675   0.267  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.748   0.680  -0.387  1.00  0.00           C  
HETATM   52  C40 UNL     1      -5.272  -0.644   0.860  1.00  0.00           C  
HETATM   53  O13 UNL     1      -5.526  -0.574   2.087  1.00  0.00           O  
HETATM   54  O14 UNL     1      -6.328  -0.697  -0.026  1.00  0.00           O  
HETATM   55  C41 UNL     1      -6.335  -1.476  -1.162  1.00  0.00           C  
HETATM   56  C42 UNL     1      -7.150  -2.747  -0.866  1.00  0.00           C  
HETATM   57  O15 UNL     1      -7.184  -3.558  -2.001  1.00  0.00           O  
HETATM   58  H1  UNL     1      -9.940   2.095  -2.680  1.00  0.00           H  
HETATM   59  H2  UNL     1     -10.016   0.474  -3.432  1.00  0.00           H  
HETATM   60  H3  UNL     1     -11.514   1.194  -2.749  1.00  0.00           H  
HETATM   61  H4  UNL     1     -11.643   1.257   0.041  1.00  0.00           H  
HETATM   62  H5  UNL     1     -10.941  -0.329   0.550  1.00  0.00           H  
HETATM   63  H6  UNL     1     -12.095  -0.217  -0.873  1.00  0.00           H  
HETATM   64  H7  UNL     1      -8.722  -0.204   0.080  1.00  0.00           H  
HETATM   65  H8  UNL     1      -7.052   1.170  -1.331  1.00  0.00           H  
HETATM   66  H9  UNL     1      -8.150   1.063  -2.705  1.00  0.00           H  
HETATM   67  H10 UNL     1      -7.723  -1.443  -2.840  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.057  -2.880  -2.093  1.00  0.00           H  
HETATM   69  H12 UNL     1      -3.938  -2.759  -0.142  1.00  0.00           H  
HETATM   70  H13 UNL     1      -2.202  -0.867  -1.825  1.00  0.00           H  
HETATM   71  H14 UNL     1      -2.531  -2.648  -2.147  1.00  0.00           H  
HETATM   72  H15 UNL     1      -1.959  -3.192   0.076  1.00  0.00           H  
HETATM   73  H16 UNL     1      -0.573  -2.363  -0.805  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.458  -0.176   0.024  1.00  0.00           H  
HETATM   75  H18 UNL     1      -1.105  -1.905   3.464  1.00  0.00           H  
HETATM   76  H19 UNL     1      -0.381  -3.094   2.223  1.00  0.00           H  
HETATM   77  H20 UNL     1       0.633  -2.021   3.165  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.963  -2.423   0.749  1.00  0.00           H  
HETATM   79  H22 UNL     1       0.712  -0.928  -0.251  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.331  -1.046   2.354  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.882  -0.973   0.577  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.471   0.823   0.141  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.748   1.613  -0.938  1.00  0.00           H  
HETATM   84  H27 UNL     1       6.315   2.584  -0.487  1.00  0.00           H  
HETATM   85  H28 UNL     1       7.392   1.641   1.577  1.00  0.00           H  
HETATM   86  H29 UNL     1       6.102   0.446   1.655  1.00  0.00           H  
HETATM   87  H30 UNL     1       8.061   1.680  -0.958  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.150  -1.716  -1.276  1.00  0.00           H  
HETATM   89  H32 UNL     1       7.078  -1.142  -4.233  1.00  0.00           H  
HETATM   90  H33 UNL     1       7.478  -2.807  -3.783  1.00  0.00           H  
HETATM   91  H34 UNL     1       5.946  -2.107  -3.213  1.00  0.00           H  
HETATM   92  H35 UNL     1       9.811  -1.423  -2.785  1.00  0.00           H  
HETATM   93  H36 UNL     1       9.883  -3.629  -1.569  1.00  0.00           H  
HETATM   94  H37 UNL     1       9.032  -1.765   0.154  1.00  0.00           H  
HETATM   95  H38 UNL     1      11.533  -1.026  -0.968  1.00  0.00           H  
HETATM   96  H39 UNL     1      10.057   0.549   0.156  1.00  0.00           H  
HETATM   97  H40 UNL     1       9.732   0.609  -2.664  1.00  0.00           H  
HETATM   98  H41 UNL     1       4.835   2.528   2.182  1.00  0.00           H  
HETATM   99  H42 UNL     1       7.168   3.672   1.046  1.00  0.00           H  
HETATM  100  H43 UNL     1       5.279   4.595  -0.022  1.00  0.00           H  
HETATM  101  H44 UNL     1       3.032   4.784   1.633  1.00  0.00           H  
HETATM  102  H45 UNL     1       2.532   3.949  -0.310  1.00  0.00           H  
HETATM  103  H46 UNL     1       3.427   2.975  -2.237  1.00  0.00           H  
HETATM  104  H47 UNL     1      -0.443   3.072   2.019  1.00  0.00           H  
HETATM  105  H48 UNL     1       0.109   2.436   0.368  1.00  0.00           H  
HETATM  106  H49 UNL     1       1.226   3.219   1.509  1.00  0.00           H  
HETATM  107  H50 UNL     1       2.172   2.394   3.319  1.00  0.00           H  
HETATM  108  H51 UNL     1       0.479   2.377   3.850  1.00  0.00           H  
HETATM  109  H52 UNL     1       1.438   0.917   4.159  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.399   0.111   3.394  1.00  0.00           H  
HETATM  111  H54 UNL     1      -1.677   1.624   1.092  1.00  0.00           H  
HETATM  112  H55 UNL     1      -1.771   1.884   2.849  1.00  0.00           H  
HETATM  113  H56 UNL     1      -3.707   0.824   2.302  1.00  0.00           H  
HETATM  114  H57 UNL     1      -2.719  -0.162   3.374  1.00  0.00           H  
HETATM  115  H58 UNL     1      -2.731  -3.081   1.941  1.00  0.00           H  
HETATM  116  H59 UNL     1      -3.465  -1.993   3.191  1.00  0.00           H  
HETATM  117  H60 UNL     1      -4.376  -2.506   1.775  1.00  0.00           H  
HETATM  118  H61 UNL     1      -2.864   0.832  -0.980  1.00  0.00           H  
HETATM  119  H62 UNL     1      -3.937   1.508   0.312  1.00  0.00           H  
HETATM  120  H63 UNL     1      -4.612   0.744  -1.117  1.00  0.00           H  
HETATM  121  H64 UNL     1      -8.188  -2.407  -0.685  1.00  0.00           H  
HETATM  122  H65 UNL     1      -6.799  -3.263   0.035  1.00  0.00           H  
HETATM  123  H66 UNL     1      -7.765  -4.323  -1.796  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4    4
CONECT    3   61   62   63
CONECT    4    5   64
CONECT    5    6   65   66
CONECT    6    7   55   67
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   55   68
CONECT   11   12   50   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   48   74
CONECT   15   16   17   45
CONECT   16   75   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   42   82
CONECT   20   21
CONECT   21   22   40   83
CONECT   22   23
CONECT   23   24   36   84
CONECT   24   25   85   86
CONECT   25   26
CONECT   26   27   34   87
CONECT   27   28
CONECT   28   29   30   88
CONECT   29   89   90   91
CONECT   30   31   32   92
CONECT   31   93
CONECT   32   33   34   94
CONECT   33   95
CONECT   34   35   96
CONECT   35   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   40  100
CONECT   39  101
CONECT   40   41  102
CONECT   41  103
CONECT   42   43   44   45
CONECT   43  104  105  106
CONECT   44  107  108  109
CONECT   45   46  110
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49   50
CONECT   49  115  116  117
CONECT   50   51   52
CONECT   51  118  119  120
CONECT   52   53   53   54
CONECT   54   55
CONECT   55   56
CONECT   56   57  121  122
CONECT   57  123
END
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SMILES for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
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INCHI for HMDB0040840 (15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside])

InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Mabioside b??HMDB
Chemical FormulaC42H66O15
Average Molecular Weight810.9644
Monoisotopic Molecular Weight810.440171442
IUPAC Name(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione
Traditional Name(1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-3,8-dione
CAS Registry Number156980-29-9
SMILES
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C
InChI Identifier
InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,39-,40+,41-,42-/m0/s1
InChI KeyXSSCNYMOFYTAGP-PEFDFOJDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Steroidal glycoside
  • Steroid lactone
  • Diterpene lactone
  • Diterpenoid
  • 18-hydroxysteroid
  • Hydroxysteroid
  • 11-oxosteroid
  • Oxosteroid
  • 16-oxasteroid
  • Terpene glycoside
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Furopyran
  • Delta valerolactone
  • Delta_valerolactone
  • Pyran
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Oxane
  • Tetrahydrofuran
  • Furan
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.56ALOGPS
logP2.22ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity199.98 m³·mol⁻¹ChemAxon
Polarizability87.79 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-296.22530932474
DeepCCS[M+Na]+270.24630932474
AllCCS[M+H]+271.132859911
AllCCS[M+H-H2O]+271.032859911
AllCCS[M+NH4]+271.132859911
AllCCS[M+Na]+271.132859911
AllCCS[M-H]-244.632859911
AllCCS[M+Na-2H]-250.632859911
AllCCS[M+HCOO]-257.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.18 minutes32390414
Predicted by Siyang on May 30, 202215.0775 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.13 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid123.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3558.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid135.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid211.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid164.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid543.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid743.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)231.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1099.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid649.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1624.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid428.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate174.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA189.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside][H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C3572.4Standard polar33892256
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside][H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C5428.4Standard non polar33892256
15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside][H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C6056.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOFsplash10-0w2l-2100961830-df2d007d0ea6afefd22a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOFsplash10-0f79-2101942000-f56f6d434cb88abd00742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOFsplash10-0059-9100200000-d5f419838e9cd3a6c2dd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOFsplash10-0r00-5720663890-96908ef9939d96fd23182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOFsplash10-0zfs-4801971300-0c1663e35a7e4aecea162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOFsplash10-0pb9-3100950000-67ad62ab3cb9e341e84e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Negative-QTOFsplash10-0a4i-0000000590-bd7f4ca9088b05e596ed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Negative-QTOFsplash10-0ar0-1000002910-0550e18eb3f17a3222c62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Negative-QTOFsplash10-0a4l-9200016500-641abebe8a33f28a89922021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 10V, Positive-QTOFsplash10-01p9-0000932370-4a29c83768ba16d267b82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 20V, Positive-QTOFsplash10-029i-0527944540-12c14d067979c00817932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] 40V, Positive-QTOFsplash10-001r-3901100000-dad0a90f736ce17a86302021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020664
KNApSAcK IDNot Available
Chemspider ID35015035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752950
PDB IDNot Available
ChEBI ID186246
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.