Hmdb loader

Showing metabocard for Mabioside A (HMDB0038886)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:06 UTC
Update Date2022-03-07 02:55:58 UTC
HMDB IDHMDB0038886
Secondary Accession Numbers
  • HMDB38886
Metabolite Identification
Common NameMabioside A
DescriptionMabioside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, mabioside a has been detected, but not quantified in, beverages. This could make mabioside a a potential biomarker for the consumption of these foods.
Structure
Data?1563863275
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038886 (Mabioside A)


  Mrv0541 02011302472D          

 69 76  0  0  0  0            999 V2000
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   -4.0164  -10.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 69  1  6  0  0  0
M  END
Download

3D MOL for HMDB0038886 (Mabioside A)

HMDB0038886
     RDKit          3D
Mabioside A
145152  0  0  0  0  0  0  0  0999 V2000
  -10.1706    4.6701   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2173    3.5672   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092    3.3503    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817    2.7351   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    1.6193   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    1.8945   -2.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9990    3.1167   -1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    3.0298   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    3.9898   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.6586   -2.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1051    1.0513   -1.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8600    1.8199   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    0.9730   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.2574   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -0.8653    0.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1312   -2.3472    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.9400   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    0.0907   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.7513    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1402    0.7480    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    1.9735    0.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5019    2.0564   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    1.4313   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8471   -1.9758   -0.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8800    3.2003    2.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1902   -1.9630    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9503   -2.4841    3.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -4.2792    1.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7630   -3.5401    1.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6849   -4.1298    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    0.4552   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    0.8657   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7005   -0.2736   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9774    4.1800    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2494    0.6060   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    1.6536   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -1.0129   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -3.0205    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0038886 (Mabioside A)


  Mrv0541 02011302472D          

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M  END
> <DATABASE_ID>
HMDB0038886

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1

> <INCHI_KEY>
JDYBTMHCHWARHS-UZTDFSENSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
102.09333477840306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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]henicosan-8-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1587866729999998

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200714864273083

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755650031315525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797256474935

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
231.91990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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]henicosan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038886 (Mabioside A)

HMDB0038886
     RDKit          3D
Mabioside A
145152  0  0  0  0  0  0  0  0999 V2000
  -10.1706    4.6701   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2173    3.5672   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092    3.3503    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7817    2.7351   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358    1.6193   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6031    1.8945   -2.0319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9990    3.1167   -1.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    3.0298   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461    3.9898   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.6586   -2.0748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1051    1.0513   -1.4262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8600    1.8199   -1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    0.9730   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.2574   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341   -0.8653    0.1354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1312   -2.3472    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.9400   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    0.0907   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.7513    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1402    0.7480    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    1.9735    0.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5019    2.0564   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7340    1.4313   -0.7632 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6782   -0.0346   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488   -0.5738   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   -0.5726   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8632   -1.8877   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5311   -2.6213   -1.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8240   -3.9823   -1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8471   -1.9758   -0.7506 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8197   -1.4778    0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814   -0.8462   -1.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2623   -1.2973   -3.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9337    0.1450   -1.6605 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0388    1.0316   -2.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    2.1072    0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5407    2.9288   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703    3.0336    1.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5737    3.5204    2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    2.3177    1.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    3.2003    2.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001    0.0615    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    0.9770    2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.1836    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.2436    1.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.9465    1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    1.2342    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    0.1106    0.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3776   -0.8862    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    0.5558    0.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9514    1.7138    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.4055   -0.1978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9675   -1.1826    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -2.4305    0.2627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6832   -2.4305    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638   -2.8306    1.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1902   -1.9630    2.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9503   -2.4841    3.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466   -4.2792    1.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9373   -4.9817    0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -4.6682    1.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2995   -5.3167    2.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -3.5401    1.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6849   -4.1298    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673    0.4552   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5229    0.8657   -1.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7005   -0.2736   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7772    4.8499    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8227    4.3885   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6302    5.5955   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9774    4.1800    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1142    2.3790    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888    3.2978    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1349    2.8801   -2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372    0.6872   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147    1.5058   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332    1.9258   -3.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    1.5918   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    0.0880   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    2.0042   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    2.8618   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    0.6060   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    1.6536   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -1.0129   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -3.0205    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -2.5536    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.6913   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -1.0534   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -1.9503   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -0.3623   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.9123   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.8508    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    2.8141    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    1.5354   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -0.5721   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.2391    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -0.1231   -2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9323   -2.7258   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524   -4.4420   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -4.5981   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4913   -3.8689   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086   -2.6645   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051   -1.5519    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9867   -0.2976   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197   -0.9006   -3.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0356    0.6396   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    1.5508   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3017    1.4115    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587    2.9615   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    3.9015    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3312    4.4914    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461    1.4610    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.9410    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    2.0347    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    0.6314    3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    0.8143    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -1.0864    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006   -2.0958    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -1.3155    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.0460    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506    0.9381    3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    1.8620    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    1.3902    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    2.2172    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.4889    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.8559    2.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.9057    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0420    1.8490    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -1.0173   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1546   -1.9273    2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4083   -3.1795    3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5439   -4.5738    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8118   -5.1765    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -5.4388    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -5.8007    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -3.2051    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -5.1017    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.4858   -3.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530    0.0940   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -1.1385   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 28 30  1  0
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 23 36  1  0
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 42 44  1  0
 42 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 48 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  1  0
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 52 65  1  0
 65 66  1  0
 66 67  1  6
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 66 10  1  0
 50 11  1  0
 63 54  1  0
 48 14  1  0
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 40 21  1  0
 34 26  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  3 73  1  0
  4 74  1  0
  5 75  1  0
  5 76  1  0
  6 77  1  6
 10 78  1  6
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 12 80  1  0
 12 81  1  0
 13 82  1  0
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 14 84  1  0
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 62140  1  0
 63141  1  1
 64142  1  0
 67143  1  0
 67144  1  0
 67145  1  0
M  END
Download

PDB for HMDB0038886 (Mabioside A)

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      -6.164 -19.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.497 -20.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.497 -22.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.164 -22.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.830 -22.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.830 -20.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.496 -19.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.496 -22.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.163 -22.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.163 -20.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.163 -17.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.496 -18.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.829 -19.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.829 -18.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.505 -20.476   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.838 -19.706   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.356 -15.728   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.825 -15.889   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.505 -17.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.838 -18.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.983 -17.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.253 -23.875   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.075 -23.875   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.830 -18.936   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.163 -18.936   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.829 -21.246   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -0.829 -16.626   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.505 -18.936   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       3.245 -18.792   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.489 -17.455   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.520 -16.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.026 -16.631   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.056 -15.487   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.502 -18.096   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.206 -14.745   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.505 -24.683   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.275 -26.017   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.815 -26.017   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.585 -24.683   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.815 -23.349   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.275 -23.349   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.505 -22.016   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.585 -22.016   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.125 -24.683   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.585 -27.350   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.505 -27.350   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.275 -28.684   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -11.498 -22.786   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -12.832 -23.556   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.832 -25.096   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.498 -25.866   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.165 -25.096   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.165 -23.556   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.831 -22.786   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.831 -25.866   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -11.498 -27.406   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.166 -25.866   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -14.166 -22.786   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -16.833 -21.246   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -18.167 -20.476   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -19.501 -21.246   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -19.501 -22.786   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -18.167 -23.556   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.833 -22.786   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -15.499 -23.556   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -18.167 -25.096   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -20.834 -23.556   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -20.834 -20.476   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -18.167 -18.936   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
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   27                                             
CONECT   15   13   16   42                                                  
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19   35                                                  
CONECT   19   14   18   20   28                                             
CONECT   20   16   21   19   29                                             
CONECT   21   20   17   30                                                  
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25   10                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   18                                                            
CONECT   36   37   41                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   15   41                                                       
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37   47                                                       
CONECT   47   46                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   48   54                                                  
CONECT   54    3   53                                                       
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   49   65                                                       
CONECT   59   60   64                                                       
CONECT   60   59   61   69                                                  
CONECT   61   60   62   68                                                  
CONECT   62   61   63   67                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63   59   65                                                  
CONECT   65   58   64                                                       
CONECT   66   63                                                            
CONECT   67   62                                                            
CONECT   68   61                                                            
CONECT   69   60                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END
Download

3D PDB for HMDB0038886 (Mabioside A)

COMPND    HMDB0038886
HETATM    1  C1  UNL     1     -10.171   4.670  -0.828  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.217   3.567  -0.504  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.709   3.350   0.878  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.782   2.735  -1.451  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.836   1.619  -1.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.603   1.895  -2.032  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.999   3.117  -1.686  1.00  0.00           O  
HETATM    8  C7  UNL     1      -4.621   3.030  -1.762  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.846   3.990  -1.584  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.287   1.659  -2.075  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.105   1.051  -1.426  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.860   1.820  -1.626  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.699   0.973  -1.192  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.076  -0.257  -0.395  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.234  -0.865   0.135  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.131  -2.347   0.402  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.269  -0.940  -0.949  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.292   0.091  -1.014  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.736   0.751   0.248  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.140   0.748   0.369  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.731   1.973   0.338  1.00  0.00           C  
HETATM   22  O4  UNL     1       5.502   2.056  -0.808  1.00  0.00           O  
HETATM   23  C19 UNL     1       6.734   1.431  -0.763  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.678  -0.035  -0.432  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.949  -0.574  -0.460  1.00  0.00           O  
HETATM   26  C21 UNL     1       8.595  -0.573  -1.665  1.00  0.00           C  
HETATM   27  O6  UNL     1       8.863  -1.888  -2.108  1.00  0.00           O  
HETATM   28  C22 UNL     1       9.531  -2.621  -1.134  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.824  -3.982  -1.712  1.00  0.00           C  
HETATM   30  C24 UNL     1      10.847  -1.976  -0.751  1.00  0.00           C  
HETATM   31  O7  UNL     1      10.820  -1.478   0.544  1.00  0.00           O  
HETATM   32  C25 UNL     1      11.081  -0.846  -1.736  1.00  0.00           C  
HETATM   33  O8  UNL     1      11.262  -1.297  -3.023  1.00  0.00           O  
HETATM   34  C26 UNL     1       9.934   0.145  -1.661  1.00  0.00           C  
HETATM   35  O9  UNL     1      10.039   1.032  -2.725  1.00  0.00           O  
HETATM   36  C27 UNL     1       7.687   2.107   0.198  1.00  0.00           C  
HETATM   37  O10 UNL     1       8.541   2.929  -0.539  1.00  0.00           O  
HETATM   38  C28 UNL     1       6.870   3.034   1.075  1.00  0.00           C  
HETATM   39  O11 UNL     1       7.574   3.520   2.156  1.00  0.00           O  
HETATM   40  C29 UNL     1       5.608   2.318   1.510  1.00  0.00           C  
HETATM   41  O12 UNL     1       4.880   3.200   2.341  1.00  0.00           O  
HETATM   42  C30 UNL     1       2.200   0.062   1.436  1.00  0.00           C  
HETATM   43  C31 UNL     1       2.471   0.977   2.648  1.00  0.00           C  
HETATM   44  C32 UNL     1       3.019  -1.184   1.736  1.00  0.00           C  
HETATM   45  C33 UNL     1       0.710  -0.244   1.399  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.023   0.947   1.872  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.390   1.234   1.454  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.060   0.111   0.632  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.378  -0.886   1.696  1.00  0.00           C  
HETATM   50  C38 UNL     1      -3.344   0.556   0.009  1.00  0.00           C  
HETATM   51  C39 UNL     1      -3.951   1.714   0.833  1.00  0.00           C  
HETATM   52  C40 UNL     1      -4.433  -0.405  -0.198  1.00  0.00           C  
HETATM   53  O13 UNL     1      -4.968  -1.183   0.752  1.00  0.00           O  
HETATM   54  C41 UNL     1      -5.283  -2.431   0.263  1.00  0.00           C  
HETATM   55  O14 UNL     1      -6.683  -2.431   0.136  1.00  0.00           O  
HETATM   56  C42 UNL     1      -7.364  -2.831   1.242  1.00  0.00           C  
HETATM   57  C43 UNL     1      -7.190  -1.963   2.465  1.00  0.00           C  
HETATM   58  O15 UNL     1      -7.950  -2.484   3.523  1.00  0.00           O  
HETATM   59  C44 UNL     1      -7.147  -4.279   1.494  1.00  0.00           C  
HETATM   60  O16 UNL     1      -7.937  -4.982   0.553  1.00  0.00           O  
HETATM   61  C45 UNL     1      -5.735  -4.668   1.299  1.00  0.00           C  
HETATM   62  O17 UNL     1      -5.299  -5.317   2.478  1.00  0.00           O  
HETATM   63  C46 UNL     1      -4.763  -3.540   1.063  1.00  0.00           C  
HETATM   64  O18 UNL     1      -3.685  -4.130   0.358  1.00  0.00           O  
HETATM   65  O19 UNL     1      -5.567   0.455  -0.524  1.00  0.00           O  
HETATM   66  C47 UNL     1      -5.523   0.866  -1.821  1.00  0.00           C  
HETATM   67  C48 UNL     1      -5.701  -0.274  -2.806  1.00  0.00           C  
HETATM   68  H1  UNL     1     -10.777   4.850   0.088  1.00  0.00           H  
HETATM   69  H2  UNL     1     -10.823   4.388  -1.682  1.00  0.00           H  
HETATM   70  H3  UNL     1      -9.630   5.596  -1.153  1.00  0.00           H  
HETATM   71  H4  UNL     1      -8.977   4.180   1.559  1.00  0.00           H  
HETATM   72  H5  UNL     1      -9.114   2.379   1.228  1.00  0.00           H  
HETATM   73  H6  UNL     1      -7.589   3.298   0.840  1.00  0.00           H  
HETATM   74  H7  UNL     1      -9.135   2.880  -2.462  1.00  0.00           H  
HETATM   75  H8  UNL     1      -8.337   0.687  -1.528  1.00  0.00           H  
HETATM   76  H9  UNL     1      -7.615   1.506  -0.137  1.00  0.00           H  
HETATM   77  H10 UNL     1      -6.833   1.926  -3.113  1.00  0.00           H  
HETATM   78  H11 UNL     1      -4.105   1.592  -3.184  1.00  0.00           H  
HETATM   79  H12 UNL     1      -2.930   0.088  -2.011  1.00  0.00           H  
HETATM   80  H13 UNL     1      -1.846   2.004  -2.756  1.00  0.00           H  
HETATM   81  H14 UNL     1      -1.850   2.862  -1.258  1.00  0.00           H  
HETATM   82  H15 UNL     1      -0.249   0.606  -2.141  1.00  0.00           H  
HETATM   83  H16 UNL     1      -0.005   1.654  -0.662  1.00  0.00           H  
HETATM   84  H17 UNL     1      -1.469  -1.013  -1.114  1.00  0.00           H  
HETATM   85  H18 UNL     1       0.733  -3.020   0.090  1.00  0.00           H  
HETATM   86  H19 UNL     1      -0.210  -2.554   1.466  1.00  0.00           H  
HETATM   87  H20 UNL     1      -0.948  -2.691  -0.244  1.00  0.00           H  
HETATM   88  H21 UNL     1       0.771  -1.053  -1.960  1.00  0.00           H  
HETATM   89  H22 UNL     1       1.789  -1.950  -0.895  1.00  0.00           H  
HETATM   90  H23 UNL     1       3.234  -0.362  -1.464  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.094   0.912  -1.769  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.483   1.851   0.196  1.00  0.00           H  
HETATM   93  H26 UNL     1       3.983   2.814   0.236  1.00  0.00           H  
HETATM   94  H27 UNL     1       7.163   1.535  -1.780  1.00  0.00           H  
HETATM   95  H28 UNL     1       6.027  -0.572  -1.175  1.00  0.00           H  
HETATM   96  H29 UNL     1       6.178  -0.239   0.547  1.00  0.00           H  
HETATM   97  H30 UNL     1       7.970  -0.123  -2.436  1.00  0.00           H  
HETATM   98  H31 UNL     1       8.932  -2.726  -0.196  1.00  0.00           H  
HETATM   99  H32 UNL     1       8.852  -4.442  -1.992  1.00  0.00           H  
HETATM  100  H33 UNL     1      10.364  -4.598  -0.980  1.00  0.00           H  
HETATM  101  H34 UNL     1      10.491  -3.869  -2.590  1.00  0.00           H  
HETATM  102  H35 UNL     1      11.709  -2.664  -0.831  1.00  0.00           H  
HETATM  103  H36 UNL     1      11.705  -1.552   0.990  1.00  0.00           H  
HETATM  104  H37 UNL     1      11.987  -0.298  -1.402  1.00  0.00           H  
HETATM  105  H38 UNL     1      10.620  -0.901  -3.675  1.00  0.00           H  
HETATM  106  H39 UNL     1      10.036   0.640  -0.676  1.00  0.00           H  
HETATM  107  H40 UNL     1      10.879   1.551  -2.586  1.00  0.00           H  
HETATM  108  H41 UNL     1       8.302   1.412   0.766  1.00  0.00           H  
HETATM  109  H42 UNL     1       9.459   2.962  -0.192  1.00  0.00           H  
HETATM  110  H43 UNL     1       6.584   3.902   0.435  1.00  0.00           H  
HETATM  111  H44 UNL     1       7.331   4.491   2.303  1.00  0.00           H  
HETATM  112  H45 UNL     1       5.846   1.461   2.153  1.00  0.00           H  
HETATM  113  H46 UNL     1       4.496   3.941   1.802  1.00  0.00           H  
HETATM  114  H47 UNL     1       2.405   2.035   2.413  1.00  0.00           H  
HETATM  115  H48 UNL     1       1.953   0.631   3.553  1.00  0.00           H  
HETATM  116  H49 UNL     1       3.570   0.814   2.894  1.00  0.00           H  
HETATM  117  H50 UNL     1       4.059  -1.086   1.364  1.00  0.00           H  
HETATM  118  H51 UNL     1       2.601  -2.096   1.278  1.00  0.00           H  
HETATM  119  H52 UNL     1       3.142  -1.315   2.855  1.00  0.00           H  
HETATM  120  H53 UNL     1       0.667  -1.046   2.210  1.00  0.00           H  
HETATM  121  H54 UNL     1       0.051   0.938   3.006  1.00  0.00           H  
HETATM  122  H55 UNL     1       0.601   1.862   1.627  1.00  0.00           H  
HETATM  123  H56 UNL     1      -2.026   1.390   2.381  1.00  0.00           H  
HETATM  124  H57 UNL     1      -1.474   2.217   0.948  1.00  0.00           H  
HETATM  125  H58 UNL     1      -3.307  -0.489   2.214  1.00  0.00           H  
HETATM  126  H59 UNL     1      -1.674  -0.856   2.582  1.00  0.00           H  
HETATM  127  H60 UNL     1      -2.468  -1.906   1.382  1.00  0.00           H  
HETATM  128  H61 UNL     1      -3.986   1.396   1.887  1.00  0.00           H  
HETATM  129  H62 UNL     1      -3.392   2.639   0.744  1.00  0.00           H  
HETATM  130  H63 UNL     1      -5.042   1.849   0.575  1.00  0.00           H  
HETATM  131  H64 UNL     1      -4.277  -1.017  -1.141  1.00  0.00           H  
HETATM  132  H65 UNL     1      -4.952  -2.515  -0.816  1.00  0.00           H  
HETATM  133  H66 UNL     1      -8.463  -2.727   0.977  1.00  0.00           H  
HETATM  134  H67 UNL     1      -6.155  -1.927   2.852  1.00  0.00           H  
HETATM  135  H68 UNL     1      -7.592  -0.946   2.285  1.00  0.00           H  
HETATM  136  H69 UNL     1      -7.408  -3.179   3.974  1.00  0.00           H  
HETATM  137  H70 UNL     1      -7.544  -4.574   2.491  1.00  0.00           H  
HETATM  138  H71 UNL     1      -8.812  -5.177   0.925  1.00  0.00           H  
HETATM  139  H72 UNL     1      -5.645  -5.439   0.504  1.00  0.00           H  
HETATM  140  H73 UNL     1      -4.464  -5.801   2.212  1.00  0.00           H  
HETATM  141  H74 UNL     1      -4.330  -3.205   2.026  1.00  0.00           H  
HETATM  142  H75 UNL     1      -3.654  -5.102   0.472  1.00  0.00           H  
HETATM  143  H76 UNL     1      -4.703  -0.486  -3.217  1.00  0.00           H  
HETATM  144  H77 UNL     1      -6.353   0.094  -3.650  1.00  0.00           H  
HETATM  145  H78 UNL     1      -6.213  -1.139  -2.368  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4    4
CONECT    3   71   72   73
CONECT    4    5   74
CONECT    5    6   75   76
CONECT    6    7   66   77
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   66   78
CONECT   11   12   50   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   48   84
CONECT   15   16   17   45
CONECT   16   85   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   42   92
CONECT   20   21
CONECT   21   22   40   93
CONECT   22   23
CONECT   23   24   36   94
CONECT   24   25   95   96
CONECT   25   26
CONECT   26   27   34   97
CONECT   27   28
CONECT   28   29   30   98
CONECT   29   99  100  101
CONECT   30   31   32  102
CONECT   31  103
CONECT   32   33   34  104
CONECT   33  105
CONECT   34   35  106
CONECT   35  107
CONECT   36   37   38  108
CONECT   37  109
CONECT   38   39   40  110
CONECT   39  111
CONECT   40   41  112
CONECT   41  113
CONECT   42   43   44   45
CONECT   43  114  115  116
CONECT   44  117  118  119
CONECT   45   46  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49   50
CONECT   49  125  126  127
CONECT   50   51   52
CONECT   51  128  129  130
CONECT   52   53   65  131
CONECT   53   54
CONECT   54   55   63  132
CONECT   55   56
CONECT   56   57   59  133
CONECT   57   58  134  135
CONECT   58  136
CONECT   59   60   61  137
CONECT   60  138
CONECT   61   62   63  139
CONECT   62  140
CONECT   63   64  141
CONECT   64  142
CONECT   65   66
CONECT   66   67
CONECT   67  143  144  145
END
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SMILES for HMDB0038886 (Mabioside A)

[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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 HMDB0038886 (Mabioside A)

InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC48H78O19
Average Molecular Weight959.1215
Monoisotopic Molecular Weight958.513730314
IUPAC Name(1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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]henicosan-8-one
Traditional Name(1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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]henicosan-8-one
CAS Registry Number143672-61-1
SMILES
[H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[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/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1
InChI KeyJDYBTMHCHWARHS-UZTDFSENSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpene lactone
  • Diterpenoid
  • Steroid
  • 16-oxasteroid
  • Naphthopyran
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Naphthalene
  • Furopyran
  • Pyran
  • Oxane
  • Gamma butyrolactone
  • Furan
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point230 - 234 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP1.81ALOGPS
logP1.16ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area293.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity231.92 m³·mol⁻¹ChemAxon
Polarizability102.09 ųChemAxon
Number of Rings8ChemAxon
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]-324.89930932474
DeepCCS[M+Na]+298.55730932474
AllCCS[M+H]+295.432859911
AllCCS[M+H-H2O]+295.632859911
AllCCS[M+NH4]+295.132859911
AllCCS[M+Na]+295.032859911
AllCCS[M-H]-252.132859911
AllCCS[M+Na-2H]-258.732859911
AllCCS[M+HCOO]-266.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 10V, Positive-QTOFsplash10-0gyy-0600507906-1c897ac1d8a065903f592016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 20V, Positive-QTOFsplash10-0gws-0500709301-ef460f7ff6b45859c9f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 40V, Positive-QTOFsplash10-0019-4300902000-dbd9fa2d7b352f6ca0be2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 10V, Negative-QTOFsplash10-052b-3610035819-b562734f055ab6d7254b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 20V, Negative-QTOFsplash10-01ot-5901306403-2efe4c541f592ed9735c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 40V, Negative-QTOFsplash10-06r5-5500339100-98930d96737cf2afa8422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 10V, Positive-QTOFsplash10-0a59-0000009218-ae86836d94ed3ccfead52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 20V, Positive-QTOFsplash10-0r7i-2600927186-3e1e84bb611f225608812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 40V, Positive-QTOFsplash10-0aba-7900200010-882516a0cee8e4e7dc822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 10V, Negative-QTOFsplash10-0a4i-0100000019-6464b1de1adf1fb927fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 20V, Negative-QTOFsplash10-0a5a-3000000095-87d6a7107d9d3713cc702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mabioside A 40V, Negative-QTOFsplash10-0aor-9000000342-0b5c3154bf1f812ed2882021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB018345
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752489
PDB IDNot Available
ChEBI IDNot Available
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.