Showing metabocard for Camellioferin A (HMDB0041182)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:50:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0041182 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Camellioferin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Camellioferin A belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on Camellioferin A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0041182 (Camellioferin A)
Mrv0541 09121202502D
123136 0 0 0 0 999 V2000
-6.0747 -6.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0041182 (Camellioferin A)HMDB0041182
RDKit 3D
Camellioferin A
175188 0 0 0 0 0 0 0 0999 V2000
-4.7715 -0.8999 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 -1.5122 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5554 1.9230 2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
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123175 1 0
M END
3D SDF for HMDB0041182 (Camellioferin A)
Mrv0541 09121202502D
123136 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0041182
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4C(OC(=O)C5=CC=C(O)C(O)=C5O)OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C75H52O48/c76-23-2-1-15(41(85)43(23)87)68(105)123-75-64(62(119-65(102)14-3-24(77)42(86)25(78)4-14)60-34(116-75)13-113-66(103)16-5-26(79)44(88)51(95)35(16)36-17(70(107)118-60)6-27(80)45(89)52(36)96)122-73(110)22-10-31(84)49(93)57(101)58(22)114-32-11-21-40(56(100)50(32)94)39-18(7-28(81)48(92)55(39)99)69(106)117-59-33(12-112-67(21)104)115-74(111)63-61(59)120-71(108)19-8-29(82)46(90)53(97)37(19)38-20(72(109)121-63)9-30(83)47(91)54(38)98/h1-11,33-34,59-64,74-101,111H,12-13H2
> <INCHI_KEY>
HIEPWSQQWGRZIO-UHFFFAOYSA-N
> <FORMULA>
C75H52O48
> <MOLECULAR_WEIGHT>
1721.1866
> <EXACT_MASS>
1720.16280352
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_AVERAGE_POLARIZABILITY>
149.74725977202453
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.94
> <JCHEM_LOGP>
6.698901843666665
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.332869874858795
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.780635473418324
> <JCHEM_PKA_STRONGEST_BASIC>
-4.331956520621028
> <JCHEM_POLAR_SURFACE_AREA>
810.6000000000005
> <JCHEM_REFRACTIVITY>
389.16559999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0041182 (Camellioferin A)HMDB0041182
RDKit 3D
Camellioferin A
175188 0 0 0 0 0 0 0 0999 V2000
-4.7715 -0.8999 2.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 -1.5122 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1849 -0.8354 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 0.3703 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8380 1.4408 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 2.1892 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 1.9230 2.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1673 2.0042 3.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9775 1.5286 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2061 0.1828 2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2710 -0.5095 1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5191 -1.8362 2.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1812 0.1629 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2708 -0.5381 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9232 1.4841 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7887 2.1431 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8233 2.2285 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9271 3.7022 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9158 4.5712 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3195 5.9229 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5750 6.3919 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8273 7.7160 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5803 5.5039 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8939 5.9626 0.6704 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2574 4.2138 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3698 3.4943 1.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4820 4.4955 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0614 5.5481 1.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3599 3.9282 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 3.4493 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 2.3398 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 1.8280 -2.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1601 0.4752 -2.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5517 0.0464 -2.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1896 -0.8909 -2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5299 -1.3569 -4.0189 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4822 -1.4368 -2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2099 0.0413 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4873 0.2780 -3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4556 -0.6800 -2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7668 -0.3218 -2.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9013 -1.8740 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7545 -2.8792 -1.8536 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5893 -1.8957 -2.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1272 -3.3293 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 -0.0153 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 -0.9375 -1.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5274 -1.1133 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 -0.2963 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 -2.2578 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -3.4961 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -4.6271 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 -5.8690 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 -4.5091 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -5.6279 1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -3.2745 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 -3.1833 2.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 -2.2011 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 -0.9123 1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 -0.9635 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 -1.0287 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -1.1189 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -1.1371 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -1.0543 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 -1.0771 -3.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 -0.9658 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -0.8753 -1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 -1.3305 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 -0.5237 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 -0.9463 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3510 -2.1253 -4.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2608 -2.4993 -5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 -2.9140 -3.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 -4.1044 -4.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -2.5461 -2.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 -3.4446 -2.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 0.7628 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1655 1.7654 -2.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3737 1.1408 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4030 0.6439 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2797 1.2248 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 0.5710 2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 -0.6485 1.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 -1.3223 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4061 -2.4070 2.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3374 1.0149 2.5186 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1188 -0.1041 2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4038 -1.1879 2.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4589 -0.3132 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8344 -0.3749 0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6307 -0.2658 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9708 -1.3964 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2139 0.9191 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4483 0.8702 -2.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1513 1.8170 -3.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4206 1.8138 -4.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6744 2.8905 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4010 3.8400 -3.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4914 3.0309 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0197 4.1005 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7428 2.0255 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5582 2.3398 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3236 2.4858 1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2761 2.6755 3.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4562 2.7201 3.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4120 2.9095 5.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6982 2.5825 3.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8101 2.6647 3.9109 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7522 2.3909 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9750 2.2620 1.1295 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0377 2.6477 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2984 3.7063 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4438 1.9226 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7857 0.7100 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6685 -2.9271 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6354 -3.7807 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0708 -5.0815 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0193 -5.9281 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5943 -5.5527 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0591 -6.8801 1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6278 -4.7305 2.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 -5.1988 4.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1789 -3.4055 2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 0.8126 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 1.0316 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4801 -0.3241 3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8823 -2.3361 2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9925 -0.2251 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5416 1.6520 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5014 6.6225 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0577 8.2988 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0777 6.9515 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4586 2.6714 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 4.2146 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.9677 1.2141 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1117 -6.5096 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 -2.4896 3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -0.9752 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 -1.0762 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 -0.8119 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4494 -0.3249 -3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0445 -1.8339 -5.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7654 -3.3840 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 -0.4863 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1284 2.2905 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1452 0.4632 3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 1.2884 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9985 -0.0155 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0528 -0.8912 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9327 -1.2539 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1159 0.0644 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0714 1.1202 -5.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8372 4.6354 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5660 4.7703 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3532 2.8086 3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1633 3.0124 5.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7222 2.5918 3.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8685 2.2438 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8431 0.3167 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2408 -2.7548 3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
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123175 1 0
M END
PDB for HMDB0041182 (Camellioferin A)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 O UNK 0 -11.339 -11.280 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -10.041 -10.454 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.041 -8.918 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -11.339 -8.209 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 -8.741 -11.988 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.741 -11.280 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.441 -10.454 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.441 -8.918 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.741 -8.209 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.741 -6.673 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.441 -5.847 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.441 -4.311 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.741 -3.602 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -9.450 -2.185 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 0.590 -7.736 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.418 -7.736 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.418 -8.918 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.835 -8.918 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.788 -8.918 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.788 -10.454 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -1.418 -3.130 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.426 -4.192 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.418 -6.201 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.418 -4.665 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.071 -6.201 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.252 -5.138 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.024 -5.138 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.024 -6.791 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -11.339 -6.673 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.041 -5.847 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.041 -4.311 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -11.339 -3.602 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -7.914 -1.594 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.497 -1.594 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.670 -3.012 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.134 -3.012 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.426 -1.594 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.134 -0.294 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.670 -0.294 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.497 1.004 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.543 0.650 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 8.268 -3.130 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.850 -3.130 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.905 -1.830 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.488 -1.949 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.827 0.650 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.387 2.894 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.087 3.603 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.087 5.138 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.552 5.138 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.552 2.894 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 6.850 -5.847 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 6.024 -4.547 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.488 -4.547 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 3.779 -3.130 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.126 -3.130 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 2.126 -4.665 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -10.985 5.965 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -2.480 5.138 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.300 5.138 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.300 6.201 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.717 7.855 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.898 9.036 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.670 9.036 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.670 7.264 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 0.945 6.201 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 2.480 7.855 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 3.898 7.855 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 6.850 -0.531 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 0.590 -3.130 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 0.590 -4.665 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 2.126 -6.201 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.779 -6.201 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 5.078 -8.681 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 3.071 -9.981 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -10.985 2.894 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -9.804 3.603 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -9.804 5.138 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.387 5.965 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.387 7.383 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.087 8.210 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.087 9.745 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.387 10.454 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -9.213 11.753 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -2.009 11.517 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -3.071 9.745 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.300 7.855 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.300 9.390 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.945 9.390 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 0.945 10.926 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 2.480 10.926 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 2.480 9.390 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -10.985 7.383 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -9.804 8.210 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -9.804 9.745 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -10.985 10.454 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -7.678 12.462 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 -6.142 12.462 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -5.433 11.162 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.780 11.162 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.071 12.462 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 4.015 12.462 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 4.015 10.926 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 5.315 10.099 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 6.733 10.926 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 7.914 10.099 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -6.142 15.060 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -5.315 13.643 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.780 13.761 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -3.307 14.706 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 7.914 13.171 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 6.733 12.462 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 5.315 13.171 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 5.315 14.352 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 10.040 -15.060 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 8.268 -13.997 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 6.142 -13.997 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 5.078 -12.226 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 6.142 -10.454 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 8.268 -10.454 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 9.213 -12.226 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 11.339 -12.226 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 10.040 -9.508 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 6 CONECT 3 2 4 9 CONECT 4 3 CONECT 5 6 CONECT 6 2 5 7 CONECT 7 6 8 CONECT 8 7 9 19 CONECT 9 3 8 10 CONECT 10 9 11 30 CONECT 11 10 12 27 CONECT 12 11 13 CONECT 13 12 14 31 CONECT 14 13 CONECT 15 16 72 CONECT 16 15 17 25 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 8 18 20 CONECT 20 19 CONECT 21 22 CONECT 22 21 23 36 CONECT 23 22 24 CONECT 24 23 25 71 CONECT 25 16 24 26 CONECT 26 25 27 CONECT 27 11 26 28 CONECT 28 27 CONECT 29 30 CONECT 30 10 29 31 CONECT 31 13 30 32 CONECT 32 31 CONECT 33 34 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 22 35 37 CONECT 37 36 38 CONECT 38 37 39 41 CONECT 39 34 38 40 CONECT 40 39 CONECT 41 38 CONECT 42 43 CONECT 43 42 44 53 CONECT 44 43 45 69 CONECT 45 44 46 55 CONECT 46 45 47 CONECT 47 46 48 77 CONECT 48 47 49 CONECT 49 48 50 79 CONECT 50 49 51 59 CONECT 51 50 CONECT 52 53 CONECT 53 43 52 54 CONECT 54 53 55 CONECT 55 45 54 56 CONECT 56 55 57 70 CONECT 57 56 CONECT 58 78 CONECT 59 50 60 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 63 88 CONECT 63 62 64 CONECT 64 63 65 81 CONECT 65 64 CONECT 66 61 67 CONECT 67 66 68 89 CONECT 68 67 CONECT 69 44 CONECT 70 56 71 CONECT 71 24 70 72 CONECT 72 15 71 73 CONECT 73 72 74 CONECT 74 73 75 119 CONECT 75 74 CONECT 76 77 CONECT 77 47 76 78 CONECT 78 58 77 79 CONECT 79 49 78 80 CONECT 80 79 81 94 CONECT 81 64 80 82 CONECT 82 81 83 CONECT 83 82 84 95 CONECT 84 83 CONECT 85 86 CONECT 86 85 87 100 CONECT 87 86 88 CONECT 88 62 87 89 CONECT 89 67 88 90 CONECT 90 89 91 CONECT 91 90 92 103 CONECT 92 91 CONECT 93 94 CONECT 94 80 93 95 CONECT 95 83 94 96 CONECT 96 95 CONECT 97 98 CONECT 98 97 99 108 CONECT 99 98 100 CONECT 100 86 99 101 CONECT 101 100 102 109 CONECT 102 101 103 113 CONECT 103 91 102 104 CONECT 104 103 105 CONECT 105 104 106 112 CONECT 106 105 CONECT 107 108 CONECT 108 98 107 109 CONECT 109 101 108 110 CONECT 110 109 CONECT 111 112 CONECT 112 105 111 113 CONECT 113 102 112 114 CONECT 114 113 CONECT 115 116 CONECT 116 115 117 121 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 74 118 120 CONECT 120 119 121 123 CONECT 121 116 120 122 CONECT 122 121 CONECT 123 120 MASTER 0 0 0 0 0 0 0 0 123 0 272 0 END 3D PDB for HMDB0041182 (Camellioferin A)COMPND HMDB0041182 HETATM 1 O1 UNL 1 -4.772 -0.900 2.539 1.00 0.00 O HETATM 2 C1 UNL 1 -5.198 -1.512 1.490 1.00 0.00 C HETATM 3 O2 UNL 1 -5.185 -0.835 0.371 1.00 0.00 O HETATM 4 C2 UNL 1 -4.747 0.370 -0.131 1.00 0.00 C HETATM 5 C3 UNL 1 -5.838 1.441 -0.218 1.00 0.00 C HETATM 6 O3 UNL 1 -5.731 2.189 1.023 1.00 0.00 O HETATM 7 C4 UNL 1 -6.555 1.923 2.171 1.00 0.00 C HETATM 8 O4 UNL 1 -6.167 2.004 3.311 1.00 0.00 O HETATM 9 C5 UNL 1 -7.977 1.529 1.968 1.00 0.00 C HETATM 10 C6 UNL 1 -8.206 0.183 2.324 1.00 0.00 C HETATM 11 C7 UNL 1 -9.271 -0.510 1.869 1.00 0.00 C HETATM 12 O5 UNL 1 -9.519 -1.836 2.172 1.00 0.00 O HETATM 13 C8 UNL 1 -10.181 0.163 1.017 1.00 0.00 C HETATM 14 O6 UNL 1 -11.271 -0.538 0.589 1.00 0.00 O HETATM 15 C9 UNL 1 -9.923 1.484 0.694 1.00 0.00 C HETATM 16 O7 UNL 1 -10.789 2.143 -0.187 1.00 0.00 O HETATM 17 C10 UNL 1 -8.823 2.228 1.162 1.00 0.00 C HETATM 18 C11 UNL 1 -8.927 3.702 0.990 1.00 0.00 C HETATM 19 C12 UNL 1 -7.916 4.571 0.635 1.00 0.00 C HETATM 20 C13 UNL 1 -8.320 5.923 0.283 1.00 0.00 C HETATM 21 C14 UNL 1 -9.575 6.392 0.284 1.00 0.00 C HETATM 22 O8 UNL 1 -9.827 7.716 -0.101 1.00 0.00 O HETATM 23 C15 UNL 1 -10.580 5.504 0.666 1.00 0.00 C HETATM 24 O9 UNL 1 -11.894 5.963 0.670 1.00 0.00 O HETATM 25 C16 UNL 1 -10.257 4.214 1.012 1.00 0.00 C HETATM 26 O10 UNL 1 -11.370 3.494 1.419 1.00 0.00 O HETATM 27 C17 UNL 1 -6.482 4.495 0.672 1.00 0.00 C HETATM 28 O11 UNL 1 -6.061 5.548 1.532 1.00 0.00 O HETATM 29 O12 UNL 1 -5.360 3.928 0.299 1.00 0.00 O HETATM 30 C18 UNL 1 -4.823 3.449 -0.888 1.00 0.00 C HETATM 31 C19 UNL 1 -5.739 2.340 -1.419 1.00 0.00 C HETATM 32 O13 UNL 1 -5.175 1.828 -2.569 1.00 0.00 O HETATM 33 C20 UNL 1 -5.160 0.475 -2.636 1.00 0.00 C HETATM 34 O14 UNL 1 -6.552 0.046 -2.276 1.00 0.00 O HETATM 35 C21 UNL 1 -7.190 -0.891 -2.979 1.00 0.00 C HETATM 36 O15 UNL 1 -6.530 -1.357 -4.019 1.00 0.00 O HETATM 37 C22 UNL 1 -8.482 -1.437 -2.682 1.00 0.00 C HETATM 38 C23 UNL 1 -9.210 0.041 -3.151 1.00 0.00 C HETATM 39 C24 UNL 1 -10.487 0.278 -3.133 1.00 0.00 C HETATM 40 C25 UNL 1 -11.456 -0.680 -2.715 1.00 0.00 C HETATM 41 O16 UNL 1 -12.767 -0.322 -2.751 1.00 0.00 O HETATM 42 C26 UNL 1 -10.901 -1.874 -2.316 1.00 0.00 C HETATM 43 O17 UNL 1 -11.754 -2.879 -1.854 1.00 0.00 O HETATM 44 C27 UNL 1 -9.589 -1.896 -2.419 1.00 0.00 C HETATM 45 O18 UNL 1 -9.127 -3.329 -1.914 1.00 0.00 O HETATM 46 C28 UNL 1 -4.305 -0.015 -1.605 1.00 0.00 C HETATM 47 O19 UNL 1 -3.244 -0.937 -1.698 1.00 0.00 O HETATM 48 C29 UNL 1 -2.527 -1.113 -0.476 1.00 0.00 C HETATM 49 O20 UNL 1 -2.697 -0.296 0.372 1.00 0.00 O HETATM 50 C30 UNL 1 -1.623 -2.258 -0.229 1.00 0.00 C HETATM 51 C31 UNL 1 -2.174 -3.496 -0.616 1.00 0.00 C HETATM 52 C32 UNL 1 -1.858 -4.627 0.095 1.00 0.00 C HETATM 53 O21 UNL 1 -2.326 -5.869 -0.218 1.00 0.00 O HETATM 54 C33 UNL 1 -0.993 -4.509 1.195 1.00 0.00 C HETATM 55 O22 UNL 1 -0.704 -5.628 1.944 1.00 0.00 O HETATM 56 C34 UNL 1 -0.422 -3.275 1.583 1.00 0.00 C HETATM 57 O23 UNL 1 0.390 -3.183 2.674 1.00 0.00 O HETATM 58 C35 UNL 1 -0.777 -2.201 0.808 1.00 0.00 C HETATM 59 O24 UNL 1 -0.166 -0.912 1.071 1.00 0.00 O HETATM 60 C36 UNL 1 1.071 -0.964 0.316 1.00 0.00 C HETATM 61 C37 UNL 1 2.270 -1.029 1.009 1.00 0.00 C HETATM 62 C38 UNL 1 3.512 -1.119 0.347 1.00 0.00 C HETATM 63 C39 UNL 1 3.557 -1.137 -1.009 1.00 0.00 C HETATM 64 C40 UNL 1 2.300 -1.054 -1.702 1.00 0.00 C HETATM 65 O25 UNL 1 2.243 -1.077 -3.121 1.00 0.00 O HETATM 66 C41 UNL 1 1.113 -0.966 -1.052 1.00 0.00 C HETATM 67 O26 UNL 1 -0.062 -0.875 -1.771 1.00 0.00 O HETATM 68 C42 UNL 1 4.649 -1.330 -1.996 1.00 0.00 C HETATM 69 C43 UNL 1 5.719 -0.524 -2.299 1.00 0.00 C HETATM 70 C44 UNL 1 6.590 -0.946 -3.330 1.00 0.00 C HETATM 71 C45 UNL 1 6.351 -2.125 -4.005 1.00 0.00 C HETATM 72 O27 UNL 1 7.261 -2.499 -5.024 1.00 0.00 O HETATM 73 C46 UNL 1 5.302 -2.914 -3.729 1.00 0.00 C HETATM 74 O28 UNL 1 5.114 -4.104 -4.443 1.00 0.00 O HETATM 75 C47 UNL 1 4.432 -2.546 -2.731 1.00 0.00 C HETATM 76 O29 UNL 1 3.406 -3.445 -2.537 1.00 0.00 O HETATM 77 C48 UNL 1 6.088 0.763 -1.759 1.00 0.00 C HETATM 78 O30 UNL 1 6.165 1.765 -2.594 1.00 0.00 O HETATM 79 O31 UNL 1 6.374 1.141 -0.443 1.00 0.00 O HETATM 80 C49 UNL 1 7.403 0.644 0.333 1.00 0.00 C HETATM 81 C50 UNL 1 7.280 1.225 1.742 1.00 0.00 C HETATM 82 C51 UNL 1 5.976 0.571 2.266 1.00 0.00 C HETATM 83 O32 UNL 1 5.753 -0.648 1.549 1.00 0.00 O HETATM 84 C52 UNL 1 4.603 -1.322 1.309 1.00 0.00 C HETATM 85 O33 UNL 1 4.406 -2.407 2.119 1.00 0.00 O HETATM 86 O34 UNL 1 8.337 1.015 2.519 1.00 0.00 O HETATM 87 C53 UNL 1 9.119 -0.104 2.249 1.00 0.00 C HETATM 88 O35 UNL 1 8.404 -1.188 2.794 1.00 0.00 O HETATM 89 C54 UNL 1 9.459 -0.313 0.805 1.00 0.00 C HETATM 90 O36 UNL 1 10.834 -0.375 0.586 1.00 0.00 O HETATM 91 C55 UNL 1 11.631 -0.266 -0.505 1.00 0.00 C HETATM 92 O37 UNL 1 11.971 -1.396 -1.145 1.00 0.00 O HETATM 93 C56 UNL 1 12.214 0.919 -1.115 1.00 0.00 C HETATM 94 C57 UNL 1 12.448 0.870 -2.458 1.00 0.00 C HETATM 95 C58 UNL 1 13.151 1.817 -3.129 1.00 0.00 C HETATM 96 O38 UNL 1 13.421 1.814 -4.529 1.00 0.00 O HETATM 97 C59 UNL 1 13.674 2.891 -2.447 1.00 0.00 C HETATM 98 O39 UNL 1 14.401 3.840 -3.195 1.00 0.00 O HETATM 99 C60 UNL 1 13.491 3.031 -1.075 1.00 0.00 C HETATM 100 O40 UNL 1 14.020 4.101 -0.417 1.00 0.00 O HETATM 101 C61 UNL 1 12.743 2.026 -0.429 1.00 0.00 C HETATM 102 C62 UNL 1 12.558 2.340 1.007 1.00 0.00 C HETATM 103 C63 UNL 1 11.324 2.486 1.662 1.00 0.00 C HETATM 104 C64 UNL 1 11.276 2.676 3.035 1.00 0.00 C HETATM 105 C65 UNL 1 12.456 2.720 3.757 1.00 0.00 C HETATM 106 O41 UNL 1 12.412 2.910 5.116 1.00 0.00 O HETATM 107 C66 UNL 1 13.698 2.582 3.100 1.00 0.00 C HETATM 108 O42 UNL 1 14.810 2.665 3.911 1.00 0.00 O HETATM 109 C67 UNL 1 13.752 2.391 1.734 1.00 0.00 C HETATM 110 O43 UNL 1 14.975 2.262 1.130 1.00 0.00 O HETATM 111 C68 UNL 1 10.038 2.648 0.964 1.00 0.00 C HETATM 112 O44 UNL 1 9.298 3.706 1.373 1.00 0.00 O HETATM 113 O45 UNL 1 9.444 1.923 -0.044 1.00 0.00 O HETATM 114 C69 UNL 1 8.786 0.710 -0.114 1.00 0.00 C HETATM 115 C70 UNL 1 -5.668 -2.927 1.620 1.00 0.00 C HETATM 116 C71 UNL 1 -5.635 -3.781 0.548 1.00 0.00 C HETATM 117 C72 UNL 1 -6.071 -5.082 0.563 1.00 0.00 C HETATM 118 O46 UNL 1 -6.019 -5.928 -0.543 1.00 0.00 O HETATM 119 C73 UNL 1 -6.594 -5.553 1.778 1.00 0.00 C HETATM 120 O47 UNL 1 -7.059 -6.880 1.871 1.00 0.00 O HETATM 121 C74 UNL 1 -6.628 -4.730 2.856 1.00 0.00 C HETATM 122 O48 UNL 1 -7.119 -5.199 4.059 1.00 0.00 O HETATM 123 C75 UNL 1 -6.179 -3.406 2.816 1.00 0.00 C HETATM 124 H1 UNL 1 -3.984 0.813 0.529 1.00 0.00 H HETATM 125 H2 UNL 1 -6.821 1.032 -0.237 1.00 0.00 H HETATM 126 H3 UNL 1 -7.480 -0.324 3.027 1.00 0.00 H HETATM 127 H4 UNL 1 -8.882 -2.336 2.725 1.00 0.00 H HETATM 128 H5 UNL 1 -11.993 -0.225 0.001 1.00 0.00 H HETATM 129 H6 UNL 1 -11.542 1.652 -0.607 1.00 0.00 H HETATM 130 H7 UNL 1 -7.501 6.622 0.003 1.00 0.00 H HETATM 131 H8 UNL 1 -9.058 8.299 -0.402 1.00 0.00 H HETATM 132 H9 UNL 1 -12.078 6.952 0.347 1.00 0.00 H HETATM 133 H10 UNL 1 -11.459 2.671 1.942 1.00 0.00 H HETATM 134 H11 UNL 1 -4.763 4.215 -1.631 1.00 0.00 H HETATM 135 H12 UNL 1 -3.838 2.934 -0.813 1.00 0.00 H HETATM 136 H13 UNL 1 -6.739 2.753 -1.651 1.00 0.00 H HETATM 137 H14 UNL 1 -4.977 0.084 -3.596 1.00 0.00 H HETATM 138 H15 UNL 1 -8.441 0.694 -3.436 1.00 0.00 H HETATM 139 H16 UNL 1 -10.968 1.214 -3.474 1.00 0.00 H HETATM 140 H17 UNL 1 -13.451 -1.027 -2.431 1.00 0.00 H HETATM 141 H18 UNL 1 -11.608 -3.747 -1.469 1.00 0.00 H HETATM 142 H19 UNL 1 -9.756 -3.952 -1.626 1.00 0.00 H HETATM 143 H20 UNL 1 -5.056 -1.106 -1.319 1.00 0.00 H HETATM 144 H21 UNL 1 -2.844 -3.451 -1.459 1.00 0.00 H HETATM 145 H22 UNL 1 -2.934 -5.985 -1.033 1.00 0.00 H HETATM 146 H23 UNL 1 -1.112 -6.510 1.751 1.00 0.00 H HETATM 147 H24 UNL 1 0.949 -2.490 3.050 1.00 0.00 H HETATM 148 H25 UNL 1 2.165 -0.975 2.064 1.00 0.00 H HETATM 149 H26 UNL 1 1.413 -1.076 -3.616 1.00 0.00 H HETATM 150 H27 UNL 1 -0.216 -0.812 -2.706 1.00 0.00 H HETATM 151 H28 UNL 1 7.449 -0.325 -3.636 1.00 0.00 H HETATM 152 H29 UNL 1 8.044 -1.834 -5.244 1.00 0.00 H HETATM 153 H30 UNL 1 4.304 -4.689 -4.174 1.00 0.00 H HETATM 154 H31 UNL 1 2.765 -3.384 -1.703 1.00 0.00 H HETATM 155 H32 UNL 1 7.166 -0.486 0.443 1.00 0.00 H HETATM 156 H33 UNL 1 7.128 2.291 1.567 1.00 0.00 H HETATM 157 H34 UNL 1 6.145 0.463 3.320 1.00 0.00 H HETATM 158 H35 UNL 1 5.166 1.288 2.077 1.00 0.00 H HETATM 159 H36 UNL 1 9.998 -0.015 2.926 1.00 0.00 H HETATM 160 H37 UNL 1 8.053 -0.891 3.699 1.00 0.00 H HETATM 161 H38 UNL 1 8.933 -1.254 0.531 1.00 0.00 H HETATM 162 H39 UNL 1 12.116 0.064 -3.126 1.00 0.00 H HETATM 163 H40 UNL 1 13.071 1.120 -5.134 1.00 0.00 H HETATM 164 H41 UNL 1 14.837 4.635 -2.839 1.00 0.00 H HETATM 165 H42 UNL 1 14.566 4.770 -0.889 1.00 0.00 H HETATM 166 H43 UNL 1 10.353 2.809 3.613 1.00 0.00 H HETATM 167 H44 UNL 1 13.163 3.012 5.716 1.00 0.00 H HETATM 168 H45 UNL 1 15.722 2.592 3.496 1.00 0.00 H HETATM 169 H46 UNL 1 15.868 2.244 1.535 1.00 0.00 H HETATM 170 H47 UNL 1 8.843 0.317 -1.152 1.00 0.00 H HETATM 171 H48 UNL 1 -5.243 -3.405 -0.395 1.00 0.00 H HETATM 172 H49 UNL 1 -5.664 -5.674 -1.451 1.00 0.00 H HETATM 173 H50 UNL 1 -7.056 -7.430 1.061 1.00 0.00 H HETATM 174 H51 UNL 1 -7.473 -6.121 4.229 1.00 0.00 H HETATM 175 H52 UNL 1 -6.241 -2.755 3.668 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 115 CONECT 3 4 CONECT 4 5 46 124 CONECT 5 6 31 125 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 126 CONECT 11 12 13 13 CONECT 12 127 CONECT 13 14 15 CONECT 14 128 CONECT 15 16 17 17 CONECT 16 129 CONECT 17 18 CONECT 18 19 19 25 CONECT 19 20 27 CONECT 20 21 21 130 CONECT 21 22 23 CONECT 22 131 CONECT 23 24 25 25 CONECT 24 132 CONECT 25 26 CONECT 26 133 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 134 135 CONECT 31 32 136 CONECT 32 33 CONECT 33 34 46 137 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 38 44 CONECT 38 39 138 CONECT 39 40 40 139 CONECT 40 41 42 CONECT 41 140 CONECT 42 43 44 44 CONECT 43 141 CONECT 44 45 CONECT 45 142 CONECT 46 47 143 CONECT 47 48 CONECT 48 49 49 50 CONECT 50 51 51 58 CONECT 51 52 144 CONECT 52 53 54 54 CONECT 53 145 CONECT 54 55 56 CONECT 55 146 CONECT 56 57 58 58 CONECT 57 147 CONECT 58 59 CONECT 59 60 CONECT 60 61 61 66 CONECT 61 62 148 CONECT 62 63 63 84 CONECT 63 64 68 CONECT 64 65 66 66 CONECT 65 149 CONECT 66 67 CONECT 67 150 CONECT 68 69 69 75 CONECT 69 70 77 CONECT 70 71 71 151 CONECT 71 72 73 CONECT 72 152 CONECT 73 74 75 75 CONECT 74 153 CONECT 75 76 CONECT 76 154 CONECT 77 78 78 79 CONECT 79 80 CONECT 80 81 114 155 CONECT 81 82 86 156 CONECT 82 83 157 158 CONECT 83 84 CONECT 84 85 85 CONECT 86 87 CONECT 87 88 89 159 CONECT 88 160 CONECT 89 90 114 161 CONECT 90 91 CONECT 91 92 92 93 CONECT 93 94 94 101 CONECT 94 95 162 CONECT 95 96 97 97 CONECT 96 163 CONECT 97 98 99 CONECT 98 164 CONECT 99 100 101 101 CONECT 100 165 CONECT 101 102 CONECT 102 103 103 109 CONECT 103 104 111 CONECT 104 105 105 166 CONECT 105 106 107 CONECT 106 167 CONECT 107 108 109 109 CONECT 108 168 CONECT 109 110 CONECT 110 169 CONECT 111 112 112 113 CONECT 113 114 CONECT 114 170 CONECT 115 116 116 123 CONECT 116 117 171 CONECT 117 118 119 119 CONECT 118 172 CONECT 119 120 121 CONECT 120 173 CONECT 121 122 123 123 CONECT 122 174 CONECT 123 175 END SMILES for HMDB0041182 (Camellioferin A)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4C(OC(=O)C5=CC=C(O)C(O)=C5O)OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 INCHI for HMDB0041182 (Camellioferin A)InChI=1S/C75H52O48/c76-23-2-1-15(41(85)43(23)87)68(105)123-75-64(62(119-65(102)14-3-24(77)42(86)25(78)4-14)60-34(116-75)13-113-66(103)16-5-26(79)44(88)51(95)35(16)36-17(70(107)118-60)6-27(80)45(89)52(36)96)122-73(110)22-10-31(84)49(93)57(101)58(22)114-32-11-21-40(56(100)50(32)94)39-18(7-28(81)48(92)55(39)99)69(106)117-59-33(12-112-67(21)104)115-74(111)63-61(59)120-71(108)19-8-29(82)46(90)53(97)37(19)38-20(72(109)121-63)9-30(83)47(91)54(38)98/h1-11,33-34,59-64,74-101,111H,12-13H2 3D Structure for HMDB0041182 (Camellioferin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H52O48 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1721.1866 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1720.16280352 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 159935-08-7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4C(OC(=O)C5=CC=C(O)C(O)=C5O)OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)OC5C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H52O48/c76-23-2-1-15(41(85)43(23)87)68(105)123-75-64(62(119-65(102)14-3-24(77)42(86)25(78)4-14)60-34(116-75)13-113-66(103)16-5-26(79)44(88)51(95)35(16)36-17(70(107)118-60)6-27(80)45(89)52(36)96)122-73(110)22-10-31(84)49(93)57(101)58(22)114-32-11-21-40(56(100)50(32)94)39-18(7-28(81)48(92)55(39)99)69(106)117-59-33(12-112-67(21)104)115-74(111)63-61(59)120-71(108)19-8-29(82)46(90)53(97)37(19)38-20(72(109)121-63)9-30(83)47(91)54(38)98/h1-11,33-34,59-64,74-101,111H,12-13H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HIEPWSQQWGRZIO-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB021078 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131753060 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1890261 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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